Gaussian 16 GINC-DEPAZ13 APULGAR Optimization isoprothiolane CONF4 octanol EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 77 77 520 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C12H18O4S2)] C1[X(C12H18O4S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 272.2559999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0516,-1.6534,-.2183;-2.6372,1.2175,-.1155;1.6289,1.8109,.0324;.6339,-1.9318,.0422;-.4079,2.592,-.4488;1.9485,-.6066,-1.1871;-.0787,.2579,-.3086;-1.4144,-.0267,-.2206;-3.7816,-1.1802,-.487;-4.0105,.0969,.2748;2.2013,3.1399,.0451;1.4839,-3.0902,-.1542;.3512,1.6636,-.2642;.9474,-.7839,-.5354;1.9618,3.796,1.3904;3.6721,2.9649,-.265;2.5513,-3.1129,.9227;.5855,-4.3084,-.1085;-4.4056,-1.9917,-.112;-3.9688,-1.0571,-1.554;-4.9325,.5894,-.036;-4.0521,-.0754,1.3508;1.7334,3.7324,-.7447;1.9509,-3.0215,-1.1394;2.4236,4.784,1.4013;.9006,3.9289,1.6009;2.4046,3.2114,2.199;4.1534,3.9423,-.3068;3.8216,2.4807,-1.2309;4.1789,2.3748,.5008;3.188,-3.9879,.786;3.1927,-2.2311,.8836;2.1064,-3.1749,1.9183;-.1597,-4.2891,-.9051;.0705,-4.399,.8501;1.1917,-5.2044,-.2461; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595595/Gau-26490.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595595/" chk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization isoprothiolane CONF4 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7471 1.8136 1.7477 1.815 1.4471 1.3199 1.4502 1.3228 1.2133 1.2076 1.3684 1.4707 1.4797 1.5045 1.0902 1.0902 1.0906 1.0905 1.5159 1.5133 1.0926 1.5164 1.5144 1.0925 1.0907 1.09 1.0916 1.0903 1.0908 1.0915 1.0907 1.0911 1.0923 1.0909 1.0919 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 96.0172 95.8979 119.1663 119.6767 118.8229 122.705 118.3495 114.0524 123.3481 122.5971 106.9499 107.5037 109.7696 111.756 111.9388 108.8062 107.4641 107.4298 109.7932 111.5685 111.7958 108.6851 110.0459 106.0488 108.8025 112.671 109.8281 109.3198 109.1704 106.9027 108.8185 112.5888 109.9046 109.3507 123.6704 113.3539 122.9493 124.0245 112.3118 123.6587 109.5124 112.2073 111.1903 107.451 107.8221 108.4924 109.4654 111.4666 111.7151 107.6694 107.8545 108.5208 109.5095 112.1021 111.1882 107.5001 107.8454 108.5369 111.6548 111.9008 109.1115 108.6794 107.5852 107.7418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12.3879 -167.058 -36.4987 -156.6587 85.1419 10.5184 -170.031 -35.5492 -155.7277 86.2474 84.9485 -152.9177 -35.4267 -4.8536 176.9679 89.5615 -148.3876 -30.3906 -3.409 175.8015 -178.3208 2.2798 5.7744 -173.6249 161.4258 -16.7677 -22.4895 159.317 -34.0491 145.1648 150.0277 -30.7584 47.5131 165.0304 -73.0261 164.9112 -77.5715 44.3719 -72.7495 44.7678 166.7113 178.2278 -62.5421 59.1736 60.1064 179.3365 -58.9478 -62.018 57.2122 178.9278 177.8746 58.8683 -62.7331 -61.6809 179.3127 57.7113 60.7297 -58.2766 -179.8781 179.4349 -61.3421 60.355 60.8781 -179.8988 -58.2018 -61.2843 57.9387 179.6358 61.6053 -60.4683 -179.6046 -178.5175 59.4089 -59.7273 -56.0428 -178.1164 62.7474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 538 A 520 A 820 538 1704.6696589870 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 520 RedAO= T EigKep= 1.57D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.37D-07 NBFU= 519 Berny optimization. local minimum Step number 15 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00527 0.00549 0.00568 0.00584 0.00754 0.00884 0.00953 0.01094 0.01205 0.01634 0.01959 0.02277 0.02578 0.02769 0.03954 0.04164 0.04742 0.05058 0.05138 0.05189 0.05345 0.05599 0.05682 0.05686 0.05717 0.05809 0.05849 0.05853 0.05858 0.05866 0.06262 0.07240 0.07706 0.07861 0.10131 0.11008 0.11111 0.12039 0.14980 0.15917 0.15936 0.16000 0.16000 0.16001 0.16005 0.16013 0.16017 0.16029 0.16033 0.16047 0.16658 0.17050 0.19182 0.19365 0.20742 0.21583 0.23071 0.23534 0.24951 0.25005 0.25015 0.25068 0.25111 0.25902 0.26950 0.28529 0.29412 0.30096 0.30597 0.30787 0.31036 0.31127 0.31781 0.33196 0.34441 0.34540 0.34555 0.34590 0.34604 0.34634 0.34667 0.34711 0.34724 0.34728 0.34737 0.34754 0.34763 0.34771 0.34783 0.34801 0.34803 0.34915 0.37424 0.37967 0.38431 0.46454 0.55481 0.57273 0.62201 0.96126 1.02887 -3.30804944e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.35123 3.46930 3.34122 3.48114 2.77601 2.53609 2.78925 2.52387 2.31022 2.29558 2.58422 2.77360 2.82949 2.86019 2.06291 2.06210 2.06319 2.06245 2.87277 2.86654 2.06291 2.87140 2.86490 2.06282 2.06661 2.06326 2.06730 2.06600 2.06472 2.06702 2.06639 2.06279 2.06699 2.06422 2.06676 2.06594 1.66730 1.67271 2.07215 2.06956 2.12488 2.11329 2.04400 1.99299 2.12640 2.16364 1.86752 1.87066 1.90438 1.95124 1.95514 1.91198 1.88584 1.86698 1.90130 1.94726 1.95080 1.90911 1.90262 1.84055 1.87407 1.98470 1.92757 1.92901 1.89734 1.84218 1.86945 1.98633 1.93048 1.93203 2.15928 1.95228 2.17140 2.17033 1.95609 2.15671 1.91340 1.93794 1.92634 1.89068 1.89333 1.90124 1.91313 1.93295 1.93244 1.89398 1.89330 1.89716 1.91136 1.93865 1.92640 1.89145 1.89374 1.90135 1.93666 1.93262 1.91017 1.89870 1.89184 1.89286 0.26878 -2.85456 -0.66297 -2.75849 1.45574 0.12441 -3.03588 -0.58268 -2.68137 1.53997 1.46339 -2.68258 -0.62512 -0.03612 3.12756 1.43704 -2.70892 -0.64939 -0.02916 3.10124 -3.08551 0.07616 0.10600 -3.01552 2.94594 -0.17338 -0.24368 2.92019 -1.05256 2.07794 2.13672 -1.01597 0.82357 2.87116 -1.26818 2.86668 -1.36892 0.77493 -1.26276 0.78482 2.92867 3.13639 -1.05833 1.05187 1.08847 -3.10625 -0.99605 -1.09177 0.99670 3.10690 3.12194 1.03268 -1.07314 -1.07764 3.11628 1.01046 1.10182 -0.98744 -3.09327 -3.14120 -1.05264 1.05821 1.09458 -3.10004 -0.98919 -1.09327 0.99529 3.10614 1.04643 -1.06394 3.13346 3.12552 1.01515 -1.07063 -0.97064 -3.08101 1.11639 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00007 -0.00003 -0.00007 -0.00008 -0.00004 -0.00005 -0.00006 -0.00001 -0.00005 -0.00003 -0.00005 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 3.35119 3.46928 3.34119 3.48111 2.77598 2.53608 2.78920 2.52384 2.31021 2.29557 2.58422 2.77360 2.82956 2.86021 2.06291 2.06211 2.06320 2.06246 2.87274 2.86655 2.06292 2.87137 2.86490 2.06282 2.06662 2.06326 2.06730 2.06601 2.06472 2.06703 2.06640 2.06281 2.06699 2.06423 2.06676 2.06595 1.66731 1.67271 2.07214 2.06961 2.12494 2.11324 2.04398 1.99302 2.12632 2.16368 1.86752 1.87066 1.90440 1.95125 1.95515 1.91194 1.88588 1.86698 1.90131 1.94726 1.95079 1.90906 1.90268 1.84054 1.87404 1.98467 1.92758 1.92900 1.89729 1.84221 1.86950 1.98634 1.93047 1.93200 2.15932 1.95221 2.17142 2.17042 1.95602 2.15668 1.91337 1.93800 1.92635 1.89065 1.89331 1.90123 1.91314 1.93297 1.93246 1.89395 1.89328 1.89716 1.91135 1.93868 1.92643 1.89143 1.89372 1.90133 1.93666 1.93265 1.91016 1.89870 1.89183 1.89284 0.26877 -2.85448 -0.66290 -2.75843 1.45584 0.12439 -3.03599 -0.58261 -2.68133 1.54004 1.46313 -2.68284 -0.62541 -0.03581 3.12786 1.43709 -2.70887 -0.64933 -0.02919 3.10128 -3.08551 0.07625 0.10598 -3.01545 2.94631 -0.17302 -0.24329 2.92056 -1.05279 2.07779 2.13648 -1.01614 0.82349 2.87110 -1.26829 2.86661 -1.36896 0.77483 -1.26287 0.78474 2.92853 3.13632 -1.05840 1.05184 1.08839 -3.10633 -0.99609 -1.09181 0.99665 3.10689 3.12189 1.03265 -1.07320 -1.07764 3.11630 1.01045 1.10181 -0.98743 -3.09328 -3.14119 -1.05264 1.05822 1.09458 -3.10006 -0.98919 -1.09323 0.99532 3.10618 1.04643 -1.06396 3.13345 3.12549 1.01510 -1.07068 -0.97070 -3.08108 1.11632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001638 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.645001e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7734 1.8359 1.7681 1.8421 1.469 1.342 1.476 1.3356 1.2225 1.2148 1.3675 1.4677 1.4973 1.5135 1.0916 1.0912 1.0918 1.0914 1.5202 1.5169 1.0916 1.5195 1.516 1.0916 1.0936 1.0918 1.094 1.0933 1.0926 1.0938 1.0935 1.0916 1.0938 1.0923 1.0937 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 95.5293 95.8394 118.7256 118.577 121.7467 121.0825 117.1124 114.1901 121.8337 123.9673 107.0008 107.1809 109.113 111.798 112.0211 109.5485 108.0507 106.9702 108.9363 111.5695 111.7728 109.3839 109.0122 105.4557 107.3761 113.7148 110.4417 110.5244 108.7094 105.549 107.1115 113.8082 110.6083 110.6973 123.7175 111.8572 124.4122 124.3507 112.0758 123.5702 109.6297 111.0357 110.371 108.3278 108.48 108.9329 109.6142 110.7501 110.7206 108.5168 108.4779 108.6993 109.5126 111.0766 110.3744 108.3722 108.5031 108.9394 110.9625 110.7312 109.4445 108.7877 108.3944 108.4526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 15.4002 -163.5541 -37.9853 -158.0497 83.4079 7.1282 -173.943 -33.3849 -153.631 88.2336 83.8459 -153.7002 -35.8167 -2.0697 179.1963 82.3366 -155.2096 -37.2071 -1.6705 177.6877 -176.7864 4.3637 6.0735 -172.7764 168.7897 -9.9339 -13.9619 167.3145 -60.3072 119.0569 122.425 -58.2109 47.187 164.5051 -72.6613 164.2488 -78.4331 44.4005 -72.351 44.9671 167.8007 179.7018 -60.6377 60.2677 62.3646 -177.9748 -57.0695 -62.5537 57.1068 178.0122 178.8742 59.1684 -61.4866 -61.7444 178.5498 57.8948 63.1297 -56.5761 -177.2311 -179.9776 -60.3118 60.6311 62.7147 -177.6194 -56.6765 -62.6398 57.0261 177.9689 59.9559 -60.9594 179.5341 179.0792 58.1639 -61.3426 -55.6136 -176.5289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0359569250 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0516,-1.6534,-.2183;-2.6372,1.2176,-.1155;1.6289,1.8109,.0325;.6339,-1.9318,.0422;-.4079,2.592,-.4488;1.9485,-.6066,-1.1871;-.0787,.2579,-.3086;-1.4144,-.0267,-.2206;-3.7816,-1.1802,-.487;-4.0105,.0969,.2748;2.2013,3.1399,.0451;1.4839,-3.0902,-.1542;.3512,1.6636,-.2642;.9474,-.7839,-.5354;1.9618,3.796,1.3904;3.6721,2.9649,-.265;2.5513,-3.1129,.9227;.5855,-4.3084,-.1085;-4.4056,-1.9917,-.112;-3.9688,-1.0571,-1.554;-4.9325,.5894,-.036;-4.0521,-.0754,1.3508;1.7334,3.7324,-.7447;1.951,-3.0215,-1.1394;2.4236,4.7841,1.4013;.9006,3.9289,1.6009;2.4046,3.2114,2.199;4.1534,3.9423,-.3068;3.8216,2.4807,-1.2309;4.1789,2.3748,.5008;3.188,-3.9879,.786;3.1927,-2.2311,.8836;2.1064,-3.1749,1.9183;-.1597,-4.2891,-.9051;.0705,-4.399,.8501;1.1917,-5.2044,-.2461; 0.000000 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6.057673 8.090926 9.094593 8.765478 7.739969 2.651286 2.449934 0.000000 3.012772 2.426837 6.343765 5.384601 5.011484 6.477231 4.387222 3.113509 2.169666 1.091402 7.409480 6.649535 5.142309 5.435968 7.488018 8.693588 7.741879 6.582587 2.446723 3.077713 1.781612 0.000000 6.639322 5.215375 2.075445 5.600251 2.436681 4.596701 3.944697 4.967269 7.479147 7.026131 1.091645 6.639347 2.536860 4.584808 2.159143 2.157280 6.472536 7.908447 8.508834 7.541302 7.565417 7.409771 0.000000 4.176740 6.336081 4.899335 2.078058 6.211109 2.451458 3.968402 4.570472 5.931964 6.788761 6.231293 1.091597 5.049840 2.539538 7.029336 6.253414 2.160560 2.158644 6.345729 6.145593 7.772167 7.018081 6.839002 0.000000 8.035893 6.626468 3.383745 6.587806 4.033874 6.218480 5.429701 6.425669 8.987991 8.336242 2.150346 7.531826 4.103934 5.978290 1.093603 2.810881 7.004713 8.641267 9.918320 9.294213 8.943442 8.419514 2.506736 8.022773 0.000000 6.572522 5.037489 2.700883 5.528684 2.754469 5.536750 4.171914 4.959377 7.418631 6.675094 2.166721 6.689016 2.934164 5.003104 1.091830 3.486776 6.459884 7.642140 8.313865 7.816918 7.299899 6.690185 2.492427 7.250924 1.771720 0.000000 7.026290 6.185636 2.688907 5.212242 3.937711 5.265171 4.565097 5.623713 8.219502 7.720187 2.159998 6.061416 3.562808 4.873655 1.093967 2.781650 5.458259 7.073478 9.054682 8.654698 8.495236 7.687108 3.066537 6.688811 1.775153 1.778748 0.000000 8.371055 7.504096 3.340413 6.517120 4.796628 5.393916 5.635780 6.895312 9.525803 9.241025 2.147017 7.126224 4.473673 5.685497 2.804856 1.093281 6.442156 8.501173 10.501019 9.620535 9.894353 9.544893 2.508332 7.326054 2.630172 3.804320 3.143042 0.000000 7.226800 6.753894 2.614393 5.400337 4.307611 3.874303 4.598675 5.901727 8.443903 8.399014 2.160831 5.930420 3.713023 4.414927 3.485928 1.092603 5.435331 7.394546 9.411942 8.433521 9.083951 8.823292 2.483464 5.932668 3.806364 4.310534 3.777764 1.774194 0.000000 7.392047 7.093585 2.633866 5.120199 4.697380 4.273844 4.797199 6.137569 8.784298 8.663713 2.161381 5.556384 3.970518 4.510634 2.792333 1.093821 4.730917 6.902079 9.668629 8.987143 9.464382 8.877066 3.067586 5.847116 3.164479 3.784750 2.583862 1.774749 1.776663 0.000000 6.195691 8.031132 5.517201 3.385200 7.356968 4.014641 5.454741 6.320876 8.028737 8.650903 6.543418 2.148135 6.142820 4.085721 7.043733 6.227456 1.093488 2.812293 8.415003 8.407033 9.700369 8.672679 7.425083 2.507266 7.918180 7.485762 6.376798 7.170343 6.147784 5.441502 0.000000 5.634625 6.921165 3.840023 2.696650 5.824343 2.719041 4.191443 5.298273 7.415485 7.855881 4.815092 2.166404 4.614313 2.905257 5.451485 4.494076 1.091583 3.486408 8.007517 7.720555 8.859196 7.983962 5.679472 2.494262 6.315973 5.958887 4.906113 5.475970 4.410447 3.790097 1.771922 0.000000 5.591173 7.032623 4.546727 2.689692 6.289533 3.910999 4.592201 5.460630 7.392694 7.740108 5.551178 2.159278 5.141166 3.540947 5.754423 5.524298 1.093802 2.779231 7.828324 7.927801 8.808337 7.624942 6.502825 3.067301 6.671814 6.083511 4.999997 6.461649 5.719990 4.725230 1.775183 1.778484 0.000000 3.503623 6.215613 6.185334 2.628988 6.968130 4.331960 4.633422 4.613062 5.126969 6.049404 7.608322 2.162517 5.968191 3.733748 8.067502 7.993157 3.487148 1.092338 5.149209 5.657438 7.072613 5.986026 8.213483 2.482508 9.142170 8.003714 7.656721 9.072184 7.883668 7.569861 3.805299 4.311965 3.779037 0.000000 4.405492 6.599047 5.877669 2.634556 6.927317 4.693911 4.818262 5.050048 6.097891 6.671323 7.166053 2.160640 5.895360 3.964702 7.349006 7.517445 2.794954 1.093682 6.204559 6.785446 7.754063 6.407837 7.942076 3.068163 8.388263 7.332976 6.742204 8.537435 7.625282 6.922378 3.171563 3.784927 2.584275 1.777318 0.000000 5.148156 7.665372 6.684073 3.345902 7.932937 4.806616 5.663953 5.980061 6.852749 7.709990 7.989929 2.144071 6.810219 4.476368 8.422674 8.082402 2.799563 1.093249 6.919830 7.342544 8.756362 7.619586 8.745543 2.512991 9.437730 8.554784 7.840520 9.121004 7.987846 7.461416 2.626017 3.800826 3.132450 1.772588 1.774328 0.000000 C12H18O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.677,.5281,-.1364;1.9476,-2.3386,.1654;-2.2174,-.757,-.1245;.0625,1.9449,.2794;-.8283,-2.5419,-.0861;-.9146,1.3355,-1.6607;.0696,-.3423,-.2659;1.3824,-.683,-.0914;4.0415,-.6797,-.3601;3.7051,-1.889,.4856;-3.4067,-1.6147,-.037;-.207,3.3748,.0317;-1.0066,-1.3347,-.1595;-.3239,1.0538,-.6372;-3.6509,-1.9758,1.4193;-4.5311,-.8119,-.6634;-1.6402,3.6777,.4356;.8293,4.1298,.8406;4.9601,-.194,-.0257;4.1259,-.9313,-1.4186;4.3109,-2.7539,.2082;3.8303,-1.6857,1.5506;-3.2048,-2.5129,-.6238;-.064,3.5483,-1.0365;-4.538,-2.6105,1.4967;-2.8014,-2.5207,1.8358;-3.8183,-1.0721,2.0128;-5.4526,-1.4001,-.6518;-4.2947,-.5577,-1.6994;-4.7033,.1132,-.1058;-1.8543,4.7351,.2569;-2.3461,3.0809,-.1449;-1.7886,3.4684,1.4989;1.8408,3.8658,.5236;.7252,3.9082,1.9065;.6918,5.2046,.6956; 0.3778950 0.2844000 0.1762645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 538 538 538 538 538 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 520 RedAO= T EigKep= 1.37D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.91D-07 NBFU= 519 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 2.14233434e+00 -2.62369057e-01 9.32243843e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001592814 -0.012237545 0.000436844 -0.003857241 0.011728755 0.000058664 0.010751149 -0.004079598 0.003423116 -0.006033167 -0.007596598 0.007161865 -0.008213979 0.015682193 -0.003071115 0.015601117 -0.000281143 -0.010248623 0.004220149 0.001019498 -0.000377724 0.000811200 -0.000323378 0.000434162 -0.006811333 -0.001953070 -0.001427451 -0.007528752 -0.001382902 0.001954625 0.004741310 0.008857991 -0.000691122 0.005610898 -0.008729067 -0.001562265 -0.001542282 -0.011949026 -0.000914617 -0.007497444 0.010697412 0.002398929 -0.001709796 0.002279453 0.003649790 0.003923976 0.000034761 -0.001614519 0.003557544 0.000797888 0.002432171 -0.002616846 -0.002865142 -0.000786415 -0.000434168 -0.001275345 0.000525661 0.000387595 0.000370636 -0.001488462 -0.000823471 0.000957023 -0.000540026 0.000707092 -0.000176192 0.001359320 -0.002028537 -0.001821078 -0.000188984 -0.000941110 0.002582014 0.000226696 0.001203663 0.001846464 -0.000470356 -0.001873238 -0.001194770 -0.001050691 0.000979750 -0.002048710 0.000393259 0.000659367 0.002242644 0.000205909 -0.001098940 -0.001395512 -0.001066875 -0.000575224 -0.001517762 0.001525056 0.000923567 -0.001832160 -0.000671321 -0.000806201 0.001805904 -0.001083731 -0.001748478 0.000347153 0.000571068 -0.000708428 0.001375290 -0.000559486 -0.000380619 0.001524805 0.001289600 0.001558063 -0.001490884 -0.000232954 0.015682193 0.004397395 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1565.75172787165 -1565.75173073925 -0.000002867600 -1565.75173073803 0.000000001225 -1565.75173077948 -0.000000041456 -1565.75173078321 -0.000000003732 -1565.75173078344 -0.000000000226 -1565.75173078345 -0.000000000010 -1565.75173078350 -0.000000000048 -1565.75173078358 -0.000000000087 -1565.75173078 9 1.561411184116e+03 -7.073300167251e+03 2.255474089869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT84335.400S 2022-12-14T21:52:41.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.387026 -0.206041 0.081488 0.131151 -0.280722 -0.333396 0.812611 1.109547 -0.291902 -0.418842 -0.036164 -0.115447 -0.960595 -0.502213 -0.329801 -0.606666 -0.330569 -0.569710 0.221059 0.233753 0.223888 0.235058 0.181035 0.184282 0.160493 0.164848 0.159125 0.163376 0.161970 0.162301 0.164272 0.166343 0.160832 0.161013 0.167466 0.163182 -0.00000 -88.87668 -88.87666 -19.17428 -19.16614 -19.12258 -19.11558 -10.31887 -10.31216 -10.26748 -10.23368 -10.23095 -10.21635 -10.21337 -10.20191 -10.15928 -10.15789 -10.15678 -10.15644 -7.96267 -7.96200 -5.92648 -5.92572 -5.92254 -5.92176 -5.91682 -5.91638 -1.11825 -1.10788 -1.03087 -1.02366 -0.88690 -0.82453 -0.79810 -0.78831 -0.76209 -0.72587 -0.69367 -0.69153 -0.65546 -0.63605 -0.61214 -0.57181 -0.56259 -0.55160 -0.53877 -0.49655 -0.48949 -0.48491 -0.47997 -0.47438 -0.46761 -0.44940 -0.44285 -0.43461 -0.41854 -0.41318 -0.40542 -0.40142 -0.39970 -0.39454 -0.38939 -0.38604 -0.37652 -0.37162 -0.36296 -0.35950 -0.35924 -0.35209 -0.33845 -0.33670 -0.32933 -0.31577 -0.30717 -0.29790 -0.28355 -0.25715 -0.23654 -0.06331 -0.01964 -0.01199 0.00601 0.01602 0.01801 0.02110 0.02418 0.02724 0.03586 0.03754 0.04110 0.04452 0.04514 0.05287 0.05580 0.05987 0.06445 0.06649 0.06818 0.07022 0.07465 0.07838 0.08061 0.08434 0.09070 0.09162 0.09641 0.09817 0.09936 0.10440 0.10713 0.11109 0.11262 0.11498 0.12111 0.12264 0.12666 0.12808 0.13339 0.13567 0.13786 0.14458 0.14972 0.15227 0.15614 0.15982 0.16248 0.16635 0.17067 0.17343 0.17803 0.17989 0.18300 0.18989 0.19218 0.19852 0.20211 0.20515 0.20926 0.21358 0.21690 0.22165 0.22293 0.23035 0.23078 0.23327 0.23621 0.24056 0.24332 0.24663 0.24986 0.25558 0.25815 0.26160 0.26330 0.26534 0.27164 0.27241 0.27976 0.28566 0.28852 0.29121 0.29302 0.29430 0.30238 0.30424 0.30739 0.31861 0.32181 0.32499 0.32756 0.32872 0.33716 0.34459 0.35057 0.35171 0.35884 0.36069 0.36200 0.37154 0.37793 0.38247 0.38973 0.39161 0.40515 0.40990 0.41162 0.41583 0.42233 0.42848 0.43060 0.43851 0.45340 0.45531 0.46208 0.46590 0.47837 0.48201 0.48827 0.49513 0.51137 0.51530 0.52594 0.53317 0.54270 0.54755 0.55040 0.56080 0.56558 0.57186 0.57705 0.58103 0.58572 0.59175 0.60179 0.62249 0.62664 0.63597 0.63769 0.64422 0.65023 0.65384 0.65920 0.66030 0.67127 0.67656 0.68250 0.68789 0.69149 0.69687 0.70192 0.70532 0.71030 0.71387 0.72450 0.72845 0.72992 0.73492 0.74092 0.74403 0.75225 0.76657 0.77066 0.77496 0.78114 0.79313 0.79994 0.80050 0.81167 0.82695 0.84410 0.86221 0.86413 0.87059 0.88407 0.89213 0.90261 0.91755 0.93362 0.93926 0.95214 0.96273 0.96584 0.98693 0.99689 1.01797 1.02821 1.03717 1.04484 1.05536 1.05999 1.07463 1.08270 1.10673 1.11973 1.12391 1.12998 1.15267 1.16060 1.16883 1.18337 1.19267 1.21470 1.21734 1.23180 1.23663 1.23981 1.24767 1.28238 1.30166 1.30896 1.31782 1.32067 1.33414 1.35683 1.37716 1.38700 1.41639 1.43528 1.44058 1.44928 1.45797 1.46610 1.46798 1.47168 1.47384 1.47957 1.48086 1.50326 1.52605 1.54210 1.54561 1.55204 1.55658 1.56204 1.56499 1.57777 1.58010 1.58040 1.58612 1.59166 1.59362 1.59574 1.60336 1.61794 1.62755 1.64548 1.65024 1.65193 1.66175 1.67681 1.68195 1.69064 1.69350 1.70000 1.70696 1.71689 1.72894 1.74268 1.74663 1.76027 1.78245 1.78875 1.79275 1.80239 1.81190 1.81596 1.82181 1.83252 1.84476 1.86416 1.86827 1.88124 1.90070 1.92163 1.92770 1.93581 1.95881 1.96251 1.96717 1.97542 2.00375 2.01318 2.02462 2.02975 2.04315 2.06291 2.07375 2.07877 2.11833 2.12217 2.13179 2.13767 2.15182 2.16246 2.16542 2.17634 2.20072 2.23256 2.25615 2.27575 2.28534 2.29650 2.31636 2.32075 2.37024 2.37862 2.38104 2.39021 2.42803 2.47301 2.47510 2.49150 2.50680 2.50949 2.51229 2.52368 2.52951 2.53191 2.53498 2.53539 2.54042 2.56635 2.57226 2.58791 2.59517 2.59883 2.61302 2.63143 2.64444 2.65142 2.66151 2.66829 2.68221 2.69207 2.70796 2.71616 2.72090 2.73171 2.74632 2.75876 2.76982 2.79152 2.81354 2.82074 2.82578 2.86784 2.87611 2.89013 2.91006 2.91759 2.92998 2.94676 2.96338 2.97055 2.97908 2.99135 3.02423 3.03391 3.07259 3.09152 3.10407 3.13152 3.15301 3.15620 3.16607 3.20462 3.23177 3.25314 3.25900 3.28816 3.29366 3.31279 3.36796 3.37708 3.41118 3.42592 3.45305 3.59929 3.61231 3.66908 3.68564 3.76629 3.78918 3.79224 3.80195 3.80412 3.80515 3.84589 3.84662 3.85721 3.85835 3.99240 4.00237 4.09161 4.09940 4.11493 4.13230 4.17752 4.19605 4.26787 4.32330 4.34071 5.05523 5.07970 5.10433 5.13999 5.23836 5.25209 5.35743 5.40133 5.61486 5.68029 5.88550 5.90190 7.93518 8.02127 17.31132 17.31470 17.43342 17.46436 17.51016 17.52146 23.52408 23.81635 23.81807 23.83414 23.84204 23.85288 23.88951 23.97290 23.98335 23.98546 23.98957 24.08437 49.90857 49.92070 50.00972 50.03295 189.10242 189.20561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.347133 -0.275805 0.076886 0.109269 -0.294481 -0.295024 1.046340 0.799986 -0.265935 -0.409704 -0.051211 -0.039100 -0.561491 -0.850408 -0.321448 -0.610815 -0.378248 -0.607366 0.224578 0.235382 0.226725 0.240154 0.183950 0.189187 0.162081 0.165234 0.160001 0.165637 0.166042 0.164535 0.163979 0.169734 0.161774 0.160428 0.168181 0.168086 -0.00000 1.75117779e+00 7.78069556e-01 9.87370974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4510 1.9777 2.5096 5.4792 -83.2235 -116.9597 -128.6915 -4.0010 -3.4390 2.4973 26.4014 -7.3348 -19.0666 -4.0010 -3.4390 2.4973 68.2163 87.9163 9.5354 5.6897 -65.5381 3.2369 4.0912 -8.6405 7.3602 -8.3779 -3799.2434 -3190.2062 -505.9506 -33.5486 3.6768 -56.9218 -5.3155 -3.4125 15.8972 -1199.9367 -842.2543 -660.0745 -6.0851 0.7788 4.8145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1565.7517308 5.29E-9 9.173E-6 16.4291461,-3.1205884,-13.3085577,7.6770755,6.2578464,0.5789956 C01 [X(C12H18O4S2)] -1.3288757 -1.4925285 0.8083102 0.000007439 0.000005980 -0.000005289 -0.000008222 -0.000004649 -0.000004927 0.000001754 -0.000008165 -0.000018753 0.000013719 0.000008732 -0.000004265 -0.000002007 -0.000005194 0.000000891 0.000014921 0.000022184 -0.000013208 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0.000003326 -0.000001327 -0.000000473 -0.000004545 -0.000000733 -0.000002104 0.000000653 0.000003570 -0.000003154 -0.000002951 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2782,-1.6083,-.5137;-2.8841,1.2796,-.1482;1.5633,1.6472,-.0129;.6409,-1.7846,.1672;-.4555,2.6622,-.1197;1.4349,-.737,-1.6664;-.2991,.2993,-.3826;-1.6407,.0376,-.3421;-4.0025,-1.0931,-.8771;-4.2985,.1081,-.0053;2.2543,2.9274,.1913;1.5209,-2.95,-.048;.2306,1.6517,-.1713;.6891,-.7774,-.7085;2.1842,3.2985,1.6639;3.6671,2.7096,-.3163;2.901,-2.6261,.4989;.8404,-4.1083,.6546;-4.6494,-1.9386,-.6355;-4.0891,-.859,-1.9394;-5.189,.6408,-.3448;-4.4216,-.1724,1.0422;1.7407,3.6756,-.4153;1.5654,-3.1243,-1.1247;2.7007,4.2484,1.8283;1.1485,3.4098,1.9911;2.6686,2.5303,2.2737;4.2406,3.6348,-.2138;3.6596,2.4211,-1.3701;4.1683,1.9255,.2584;3.5646,-3.4817,.3457;3.3317,-1.7614,-.0093;2.8463,-2.4169,1.5711;-.1523,-4.2902,.2367;.7405,-3.907,1.725;1.4396,-5.0138,.5273; Gaussian 16 GINC-DEPAZ13 APULGAR Optimization isoprothiolane CONF4 octanol EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2782,-1.6083,-.5137;-2.8841,1.2796,-.1482;1.5633,1.6472,-.0129;.6409,-1.7846,.1672;-.4555,2.6622,-.1197;1.4349,-.737,-1.6664;-.2991,.2993,-.3826;-1.6407,.0376,-.3421;-4.0025,-1.0931,-.8771;-4.2985,.1081,-.0053;2.2543,2.9274,.1913;1.5209,-2.95,-.048;.2306,1.6517,-.1713;.6891,-.7774,-.7085;2.1842,3.2985,1.6639;3.6671,2.7096,-.3163;2.901,-2.6261,.4989;.8404,-4.1083,.6546;-4.6494,-1.9386,-.6355;-4.0891,-.859,-1.9394;-5.189,.6408,-.3448;-4.4216,-.1724,1.0422;1.7407,3.6756,-.4153;1.5654,-3.1243,-1.1247;2.7007,4.2484,1.8283;1.1485,3.4098,1.9911;2.6686,2.5303,2.2737;4.2406,3.6348,-.2138;3.6596,2.4211,-1.3701;4.1683,1.9255,.2584;3.5646,-3.4817,.3457;3.3317,-1.7614,-.0093;2.8463,-2.4169,1.5711;-.1523,-4.2902,.2367;.7405,-3.907,1.725;1.4396,-5.0138,.5273; Optimization isoprothiolane CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7734 1.8359 1.7681 1.8421 1.469 1.342 1.476 1.3356 1.2225 1.2148 1.3675 1.4677 1.4973 1.5135 1.0916 1.0912 1.0918 1.0914 1.5202 1.5169 1.0916 1.5195 1.516 1.0916 1.0936 1.0918 1.094 1.0933 1.0926 1.0938 1.0935 1.0916 1.0938 1.0923 1.0937 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 95.5293 95.8394 118.7256 118.577 121.7467 121.0825 117.1124 114.1901 121.8337 123.9673 107.0008 107.1809 109.113 111.798 112.0211 109.5485 108.0507 106.9702 108.9363 111.5695 111.7728 109.3839 109.0122 105.4557 107.3761 113.7148 110.4417 110.5244 108.7094 105.549 107.1115 113.8082 110.6083 110.6973 123.7175 111.8572 124.4122 124.3507 112.0758 123.5702 109.6297 111.0357 110.371 108.3278 108.48 108.9329 109.6142 110.7501 110.7206 108.5168 108.4779 108.6993 109.5126 111.0766 110.3744 108.3722 108.5031 108.9394 110.9625 110.7312 109.4445 108.7877 108.3944 108.4526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15.4002 -163.5541 -37.9853 -158.0497 83.4079 7.1282 -173.943 -33.3849 -153.631 88.2336 83.8459 -153.7002 -35.8167 -2.0697 179.1963 82.3366 -155.2096 -37.2071 -1.6705 177.6877 -176.7864 4.3637 6.0735 -172.7764 168.7897 -9.9339 -13.9619 167.3145 -60.3072 119.0569 122.425 -58.2109 47.187 164.5051 -72.6613 164.2488 -78.4331 44.4005 -72.351 44.9671 167.8007 179.7018 -60.6377 60.2677 62.3646 -177.9748 -57.0695 -62.5537 57.1068 178.0122 178.8742 59.1684 -61.4866 -61.7444 178.5498 57.8948 63.1297 -56.5761 -177.2311 -179.9776 -60.3118 60.6311 62.7147 -177.6194 -56.6765 -62.6398 57.0261 177.9689 59.9559 -60.9594 179.5341 179.0792 58.1639 -61.3426 -55.6136 -176.5289 63.9646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00201 0.00227 0.00235 0.00313 0.00317 0.00566 0.00650 0.00721 0.00792 0.01170 0.01352 0.01821 0.02222 0.02508 0.03513 0.03683 0.03726 0.04078 0.04138 0.04340 0.04348 0.04381 0.04403 0.04442 0.04445 0.04466 0.04570 0.04571 0.05436 0.05787 0.05795 0.06849 0.06858 0.07120 0.07487 0.08185 0.09013 0.09847 0.10400 0.12212 0.12237 0.12497 0.12536 0.12602 0.12604 0.13646 0.13680 0.13708 0.14628 0.14672 0.14688 0.14690 0.16286 0.16997 0.17863 0.18142 0.18710 0.19033 0.19147 0.19208 0.19665 0.20037 0.21451 0.22402 0.23460 0.24845 0.25327 0.26468 0.27690 0.28690 0.28986 0.29391 0.29435 0.30116 0.32256 0.32290 0.33270 0.33311 0.33410 0.33457 0.33506 0.33538 0.33565 0.33678 0.33718 0.33754 0.33980 0.34115 0.34158 0.34259 0.34299 0.34368 0.34429 0.34702 0.34871 0.41992 0.46340 0.46887 0.48370 0.56484 0.77684 0.81230 Angle between quadratic step and forces= 71.13 degrees. 1 2 0.00040437 0.00000020 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.35123 3.46930 3.34122 3.48114 2.77601 2.53609 2.78925 2.52387 2.31022 2.29558 2.58422 2.77360 2.82949 2.86019 2.06291 2.06210 2.06319 2.06245 2.87277 2.86654 2.06291 2.87140 2.86490 2.06282 2.06661 2.06326 2.06730 2.06600 2.06472 2.06702 2.06639 2.06279 2.06699 2.06422 2.06676 2.06594 1.66730 1.67271 2.07215 2.06956 2.12488 2.11329 2.04400 1.99299 2.12640 2.16364 1.86752 1.87066 1.90438 1.95124 1.95514 1.91198 1.88584 1.86698 1.90130 1.94726 1.95080 1.90911 1.90262 1.84055 1.87407 1.98470 1.92757 1.92901 1.89734 1.84218 1.86945 1.98633 1.93048 1.93203 2.15928 1.95228 2.17140 2.17033 1.95609 2.15671 1.91340 1.93794 1.92634 1.89068 1.89333 1.90124 1.91313 1.93295 1.93244 1.89398 1.89330 1.89716 1.91136 1.93865 1.92640 1.89145 1.89374 1.90135 1.93666 1.93262 1.91017 1.89870 1.89184 1.89286 0.26878 -2.85456 -0.66297 -2.75849 1.45574 0.12441 -3.03588 -0.58268 -2.68137 1.53997 1.46339 -2.68258 -0.62512 -0.03612 3.12756 1.43704 -2.70892 -0.64939 -0.02916 3.10124 -3.08551 0.07616 0.10600 -3.01552 2.94594 -0.17338 -0.24368 2.92019 -1.05256 2.07794 2.13672 -1.01597 0.82357 2.87116 -1.26818 2.86668 -1.36892 0.77493 -1.26276 0.78482 2.92867 3.13639 -1.05833 1.05187 1.08847 -3.10625 -0.99605 -1.09177 0.99670 3.10690 3.12194 1.03268 -1.07314 -1.07764 3.11628 1.01046 1.10182 -0.98744 -3.09327 -3.14120 -1.05264 1.05821 1.09458 -3.10004 -0.98919 -1.09327 0.99529 3.10614 1.04643 -1.06394 3.13346 3.12552 1.01515 -1.07063 -0.97064 -3.08101 1.11639 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00004 0.00000 0.00009 -0.00009 0.00000 -0.00005 0.00009 0.00001 -0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00009 -0.00004 0.00012 0.00012 0.00016 0.00006 0.00001 0.00001 -0.00002 0.00003 -0.00051 -0.00053 -0.00057 0.00059 0.00060 0.00019 0.00021 0.00021 -0.00016 -0.00002 0.00001 0.00006 -0.00009 -0.00004 0.00028 0.00029 0.00037 0.00038 0.00018 0.00032 0.00009 0.00022 -0.00008 -0.00003 -0.00014 -0.00007 -0.00003 -0.00013 -0.00014 -0.00010 -0.00021 -0.00010 -0.00011 -0.00005 -0.00010 -0.00010 -0.00004 -0.00007 -0.00007 -0.00001 -0.00009 -0.00008 -0.00009 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 0.00005 0.00003 0.00002 0.00004 0.00002 0.00001 0.00008 0.00006 0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00006 -0.00003 -0.00004 -0.00001 -0.00008 -0.00004 -0.00001 -0.00009 -0.00005 -0.00001 0.00002 0.00000 0.00003 0.00008 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00005 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00010 0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00004 -0.00000 0.00001 -0.00006 0.00004 0.00001 0.00005 0.00001 -0.00003 -0.00007 0.00009 -0.00002 -0.00003 -0.00005 0.00003 -0.00001 -0.00006 0.00003 0.00006 0.00003 -0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00009 -0.00009 0.00000 -0.00005 0.00009 0.00001 -0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00009 -0.00004 0.00012 0.00012 0.00016 0.00006 0.00001 0.00001 -0.00002 0.00003 -0.00051 -0.00053 -0.00057 0.00059 0.00060 0.00019 0.00021 0.00021 -0.00016 -0.00002 0.00001 0.00006 -0.00009 -0.00004 0.00028 0.00029 0.00037 0.00038 0.00018 0.00032 0.00009 0.00022 -0.00008 -0.00003 -0.00014 -0.00007 -0.00003 -0.00013 -0.00014 -0.00010 -0.00021 -0.00010 -0.00011 -0.00005 -0.00010 -0.00010 -0.00004 -0.00007 -0.00007 -0.00001 -0.00009 -0.00008 -0.00009 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 0.00005 0.00003 0.00002 0.00004 0.00002 0.00001 0.00008 0.00006 0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00006 3.35120 3.46927 3.34121 3.48106 2.77596 2.53608 2.78916 2.52382 2.31021 2.29559 2.58423 2.77363 2.82957 2.86024 2.06292 2.06212 2.06321 2.06247 2.87272 2.86657 2.06293 2.87137 2.86491 2.06282 2.06663 2.06326 2.06731 2.06601 2.06473 2.06703 2.06641 2.06282 2.06700 2.06423 2.06677 2.06595 1.66732 1.67270 2.07212 2.06966 2.12490 2.11327 2.04401 1.99301 2.12636 2.16366 1.86753 1.87066 1.90443 1.95124 1.95515 1.91192 1.88588 1.86699 1.90134 1.94726 1.95077 1.90904 1.90271 1.84052 1.87404 1.98465 1.92760 1.92900 1.89728 1.84220 1.86951 1.98635 1.93046 1.93200 2.15932 1.95224 2.17140 2.17042 1.95600 2.15671 1.91335 1.93803 1.92635 1.89065 1.89331 1.90123 1.91315 1.93296 1.93245 1.89395 1.89329 1.89716 1.91139 1.93865 1.92643 1.89142 1.89373 1.90133 1.93665 1.93265 1.91016 1.89870 1.89184 1.89285 0.26869 -2.85460 -0.66285 -2.75837 1.45591 0.12447 -3.03587 -0.58266 -2.68139 1.54000 1.46288 -2.68311 -0.62569 -0.03553 3.12817 1.43723 -2.70871 -0.64918 -0.02932 3.10121 -3.08550 0.07622 0.10591 -3.01555 2.94621 -0.17309 -0.24331 2.92057 -1.05238 2.07825 2.13681 -1.01575 0.82349 2.87112 -1.26832 2.86661 -1.36894 0.77480 -1.26291 0.78472 2.92847 3.13628 -1.05843 1.05182 1.08837 -3.10635 -0.99609 -1.09184 0.99663 3.10689 3.12185 1.03261 -1.07323 -1.07767 3.11627 1.01043 1.10178 -0.98746 -3.09331 -3.14115 -1.05261 1.05824 1.09462 -3.10002 -0.98918 -1.09319 0.99535 3.10620 1.04645 -1.06393 3.13347 3.12551 1.01513 -1.07066 -0.97068 -3.08107 1.11633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001542 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.337684e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7734 1.8359 1.7681 1.8421 1.469 1.342 1.476 1.3356 1.2225 1.2148 1.3675 1.4677 1.4973 1.5135 1.0916 1.0912 1.0918 1.0914 1.5202 1.5169 1.0916 1.5195 1.516 1.0916 1.0936 1.0918 1.094 1.0933 1.0926 1.0938 1.0935 1.0916 1.0938 1.0923 1.0937 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 95.5293 95.8394 118.7256 118.577 121.7467 121.0825 117.1124 114.1901 121.8337 123.9673 107.0008 107.1809 109.113 111.798 112.0211 109.5485 108.0507 106.9702 108.9363 111.5695 111.7728 109.3839 109.0122 105.4557 107.3761 113.7148 110.4417 110.5244 108.7094 105.549 107.1115 113.8082 110.6083 110.6973 123.7175 111.8572 124.4122 124.3507 112.0758 123.5702 109.6297 111.0357 110.371 108.3278 108.48 108.9329 109.6142 110.7501 110.7206 108.5168 108.4779 108.6993 109.5126 111.0766 110.3744 108.3722 108.5031 108.9394 110.9625 110.7312 109.4445 108.7877 108.3944 108.4526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 15.4002 -163.5541 -37.9853 -158.0497 83.4079 7.1282 -173.943 -33.3849 -153.631 88.2336 83.8459 -153.7002 -35.8167 -2.0697 179.1963 82.3366 -155.2096 -37.2071 -1.6705 177.6877 -176.7864 4.3637 6.0735 -172.7764 168.7897 -9.9339 -13.9619 167.3145 -60.3072 119.0569 122.425 -58.2109 47.187 164.5051 -72.6613 164.2488 -78.4331 44.4005 -72.351 44.9671 167.8007 179.7018 -60.6377 60.2677 62.3646 -177.9748 -57.0695 -62.5537 57.1068 178.0122 178.8742 59.1684 -61.4866 -61.7444 178.5498 57.8948 63.1297 -56.5761 -177.2311 -179.9776 -60.3118 60.6311 62.7147 -177.6194 -56.6765 -62.6398 57.0261 177.9689 59.9559 -60.9594 179.5341 179.0792 58.1639 -61.3426 -55.6136 -176.5289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 538 A 520 A 520 820 538 77 77 1690.6980678517 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0361428483 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.973343 0.000000 5.060312 4.464593 0.000000 3.002694 4.681328 3.558252 0.000000 4.659945 2.794710 2.262100 4.589018 0.000000 3.984408 5.002556 2.904349 2.256175 4.185814 0.000000 2.751968 2.774547 2.328509 2.351345 2.382617 2.393552 0.000000 1.773395 1.768098 3.600684 2.964095 2.888391 3.437051 1.367513 0.000000 1.835877 2.722534 6.263738 4.809347 5.220889 5.505918 3.987319 2.672600 0.000000 2.699291 1.842141 6.060512 5.292476 4.615767 6.028768 4.021742 2.680001 1.513549 0.000000 6.450855 5.406805 1.469000 4.980642 2.740465 4.189326 3.708886 4.879195 7.513571 7.136282 0.000000 4.055874 6.107620 4.597539 1.476009 5.950446 2.742974 3.739258 4.359780 5.885785 6.574114 5.927754 0.000000 4.127895 3.136948 1.342043 3.477301 1.222517 3.064609 1.467726 2.477192 5.094291 4.787851 2.419519 4.780740 0.000000 3.087596 4.160821 2.669607 1.335574 3.672536 1.214767 1.497302 2.495239 4.705175 5.114150 4.121259 2.418322 2.529667 0.000000 6.980861 5.748675 2.433923 5.519109 3.248678 5.285649 4.398855 5.411811 8.001169 7.415563 1.520204 6.512629 3.145837 4.947371 0.000000 7.350540 6.707523 2.376268 5.439692 4.127536 4.322586 4.641598 5.942475 8.578916 8.385426 1.516910 6.058832 3.598520 4.602350 2.543014 0.000000 5.374579 7.010075 4.507025 2.434385 6.294091 3.225991 4.424479 5.332000 7.204288 7.717757 5.599483 1.519478 5.087265 3.125455 6.080519 5.451796 0.000000 4.164261 6.598955 5.839028 2.382572 6.936767 4.135972 4.669191 4.933367 5.906871 6.680009 7.191248 1.516037 5.850791 3.602212 7.595083 7.444248 2.543027 0.000000 2.397108 3.702832 7.200223 5.353027 6.246806 6.286897 4.898711 3.611595 1.091645 2.170161 8.486610 6.280083 6.076232 5.463745 8.911392 9.532654 7.666004 6.042314 0.000000 2.423451 3.038781 6.476257 5.259969 5.377136 5.532071 4.257877 3.057728 1.091216 2.172583 7.688661 6.278590 5.299995 4.934812 8.344041 8.690659 7.611132 6.448773 1.783147 0.000000 3.682347 2.399907 6.834983 6.335070 5.152012 6.893607 4.902003 3.599226 2.167453 1.091795 7.805089 7.616057 5.515876 6.057673 8.090926 9.094593 8.765478 7.739969 2.651286 2.449934 0.000000 3.012772 2.426837 6.343765 5.384601 5.011484 6.477231 4.387222 3.113509 2.169666 1.091402 7.409480 6.649535 5.142309 5.435968 7.488018 8.693588 7.741879 6.582587 2.446723 3.077713 1.781612 0.000000 6.639322 5.215375 2.075445 5.600251 2.436681 4.596701 3.944697 4.967269 7.479147 7.026131 1.091645 6.639347 2.536860 4.584808 2.159143 2.157280 6.472536 7.908447 8.508834 7.541302 7.565417 7.409771 0.000000 4.176740 6.336081 4.899335 2.078058 6.211109 2.451458 3.968402 4.570472 5.931964 6.788761 6.231293 1.091597 5.049840 2.539538 7.029336 6.253414 2.160560 2.158644 6.345729 6.145593 7.772167 7.018081 6.839002 0.000000 8.035893 6.626468 3.383745 6.587806 4.033874 6.218480 5.429701 6.425669 8.987991 8.336242 2.150346 7.531826 4.103934 5.978290 1.093603 2.810881 7.004713 8.641267 9.918320 9.294213 8.943442 8.419514 2.506736 8.022773 0.000000 6.572522 5.037489 2.700883 5.528684 2.754469 5.536750 4.171914 4.959377 7.418631 6.675094 2.166721 6.689016 2.934164 5.003104 1.091830 3.486776 6.459884 7.642140 8.313865 7.816918 7.299899 6.690185 2.492427 7.250924 1.771720 0.000000 7.026290 6.185636 2.688907 5.212242 3.937711 5.265171 4.565097 5.623713 8.219502 7.720187 2.159998 6.061416 3.562808 4.873655 1.093967 2.781650 5.458259 7.073478 9.054682 8.654698 8.495236 7.687108 3.066537 6.688811 1.775153 1.778748 0.000000 8.371055 7.504096 3.340413 6.517120 4.796628 5.393916 5.635780 6.895312 9.525803 9.241025 2.147017 7.126224 4.473673 5.685497 2.804856 1.093281 6.442156 8.501173 10.501019 9.620535 9.894353 9.544893 2.508332 7.326054 2.630172 3.804320 3.143042 0.000000 7.226800 6.753894 2.614393 5.400337 4.307611 3.874303 4.598675 5.901727 8.443903 8.399014 2.160831 5.930420 3.713023 4.414927 3.485928 1.092603 5.435331 7.394546 9.411942 8.433521 9.083951 8.823292 2.483464 5.932668 3.806364 4.310534 3.777764 1.774194 0.000000 7.392047 7.093585 2.633866 5.120199 4.697380 4.273844 4.797199 6.137569 8.784298 8.663713 2.161381 5.556384 3.970518 4.510634 2.792333 1.093821 4.730917 6.902079 9.668629 8.987143 9.464382 8.877066 3.067586 5.847116 3.164479 3.784750 2.583862 1.774749 1.776663 0.000000 6.195691 8.031132 5.517201 3.385200 7.356968 4.014641 5.454741 6.320876 8.028737 8.650903 6.543418 2.148135 6.142820 4.085721 7.043733 6.227456 1.093488 2.812293 8.415003 8.407033 9.700369 8.672679 7.425083 2.507266 7.918180 7.485762 6.376798 7.170343 6.147784 5.441502 0.000000 5.634625 6.921165 3.840023 2.696650 5.824343 2.719041 4.191443 5.298273 7.415485 7.855881 4.815092 2.166404 4.614313 2.905257 5.451485 4.494076 1.091583 3.486408 8.007517 7.720555 8.859196 7.983962 5.679472 2.494262 6.315973 5.958887 4.906113 5.475970 4.410447 3.790097 1.771922 0.000000 5.591173 7.032623 4.546727 2.689692 6.289533 3.910999 4.592201 5.460630 7.392694 7.740108 5.551178 2.159278 5.141166 3.540947 5.754423 5.524298 1.093802 2.779231 7.828324 7.927801 8.808337 7.624942 6.502825 3.067301 6.671814 6.083511 4.999997 6.461649 5.719990 4.725230 1.775183 1.778484 0.000000 3.503623 6.215613 6.185334 2.628988 6.968130 4.331960 4.633422 4.613062 5.126969 6.049404 7.608322 2.162517 5.968191 3.733748 8.067502 7.993157 3.487148 1.092338 5.149209 5.657438 7.072613 5.986026 8.213483 2.482508 9.142170 8.003714 7.656721 9.072184 7.883668 7.569861 3.805299 4.311965 3.779037 0.000000 4.405492 6.599047 5.877669 2.634556 6.927317 4.693911 4.818262 5.050048 6.097891 6.671323 7.166053 2.160640 5.895360 3.964702 7.349006 7.517445 2.794954 1.093682 6.204559 6.785446 7.754063 6.407837 7.942076 3.068163 8.388263 7.332976 6.742204 8.537435 7.625282 6.922378 3.171563 3.784927 2.584275 1.777318 0.000000 5.148156 7.665372 6.684073 3.345902 7.932937 4.806616 5.663953 5.980061 6.852749 7.709990 7.989929 2.144071 6.810219 4.476368 8.422674 8.082402 2.799563 1.093249 6.919830 7.342544 8.756362 7.619586 8.745543 2.512991 9.437730 8.554784 7.840520 9.121004 7.987846 7.461416 2.626017 3.800826 3.132450 1.772588 1.774328 0.000000 C12H18O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.677,.5281,-.1364;1.9476,-2.3386,.1654;-2.2174,-.757,-.1245;.0625,1.9449,.2794;-.8283,-2.5419,-.0861;-.9146,1.3355,-1.6607;.0696,-.3423,-.2659;1.3824,-.683,-.0914;4.0415,-.6797,-.3601;3.7051,-1.889,.4856;-3.4067,-1.6147,-.037;-.207,3.3748,.0317;-1.0066,-1.3347,-.1595;-.3239,1.0538,-.6372;-3.6509,-1.9758,1.4193;-4.5311,-.8119,-.6634;-1.6402,3.6777,.4356;.8293,4.1298,.8406;4.9601,-.194,-.0257;4.1259,-.9313,-1.4186;4.3109,-2.7539,.2082;3.8303,-1.6857,1.5506;-3.2048,-2.5129,-.6238;-.064,3.5483,-1.0365;-4.538,-2.6105,1.4967;-2.8014,-2.5207,1.8358;-3.8183,-1.0721,2.0128;-5.4526,-1.4001,-.6518;-4.2947,-.5577,-1.6994;-4.7033,.1132,-.1058;-1.8543,4.7351,.2569;-2.3461,3.0809,-.1449;-1.7886,3.4684,1.4989;1.8408,3.8658,.5236;.7252,3.9082,1.9065;.6918,5.2046,.6956; 0.3778950 0.2844000 0.1762645 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 520 RedAO= T EigKep= 1.37D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.91D-07 NBFU= 519 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.75173078348 -1565.75173078 1 1.561411185020e+03 -7.073300165855e+03 2.255474087570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.40D-14 1.00D-09 XBig12= 2.66D+02 1.10D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.40D-14 1.00D-09 XBig12= 5.16D+01 1.13D+00. 108 vectors produced by pass 2 Test12= 3.40D-14 1.00D-09 XBig12= 7.00D-01 1.22D-01. 108 vectors produced by pass 3 Test12= 3.40D-14 1.00D-09 XBig12= 4.11D-03 7.45D-03. 108 vectors produced by pass 4 Test12= 3.40D-14 1.00D-09 XBig12= 1.04D-05 2.74D-04. 88 vectors produced by pass 5 Test12= 3.40D-14 1.00D-09 XBig12= 1.98D-08 1.24D-05. 33 vectors produced by pass 6 Test12= 3.40D-14 1.00D-09 XBig12= 3.24D-11 7.39D-07. 3 vectors produced by pass 7 Test12= 3.40D-14 1.00D-09 XBig12= 5.24D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 664 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.314 -12.502 276.335 12.707 -5.635 200.889 352.759 -10.121 311.919 17.801 -6.936 232.184 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54457.500S 2022-12-14T22:30:50.000 -88.87668 -88.87666 -19.17428 -19.16614 -19.12258 -19.11558 -10.31887 -10.31216 -10.26748 -10.23368 -10.23095 -10.21635 -10.21337 -10.20191 -10.15928 -10.15789 -10.15678 -10.15644 -7.96267 -7.96200 -5.92648 -5.92572 -5.92254 -5.92176 -5.91682 -5.91638 -1.11825 -1.10788 -1.03087 -1.02366 -0.88690 -0.82453 -0.79810 -0.78831 -0.76209 -0.72587 -0.69367 -0.69153 -0.65546 -0.63605 -0.61214 -0.57181 -0.56259 -0.55160 -0.53877 -0.49655 -0.48949 -0.48491 -0.47997 -0.47438 -0.46761 -0.44940 -0.44285 -0.43461 -0.41854 -0.41318 -0.40542 -0.40142 -0.39970 -0.39454 -0.38939 -0.38604 -0.37652 -0.37162 -0.36296 -0.35950 -0.35924 -0.35209 -0.33845 -0.33670 -0.32933 -0.31577 -0.30717 -0.29790 -0.28355 -0.25715 -0.23654 -0.06331 -0.01964 -0.01199 0.00601 0.01602 0.01801 0.02110 0.02418 0.02724 0.03586 0.03754 0.04110 0.04452 0.04514 0.05287 0.05580 0.05987 0.06445 0.06649 0.06818 0.07022 0.07465 0.07838 0.08061 0.08434 0.09070 0.09162 0.09641 0.09817 0.09936 0.10440 0.10713 0.11109 0.11262 0.11498 0.12111 0.12264 0.12666 0.12808 0.13339 0.13567 0.13786 0.14458 0.14972 0.15227 0.15614 0.15982 0.16248 0.16635 0.17067 0.17343 0.17803 0.17989 0.18300 0.18989 0.19218 0.19852 0.20211 0.20515 0.20926 0.21358 0.21690 0.22165 0.22293 0.23035 0.23078 0.23327 0.23621 0.24056 0.24332 0.24663 0.24986 0.25558 0.25815 0.26160 0.26330 0.26534 0.27164 0.27241 0.27976 0.28566 0.28852 0.29121 0.29302 0.29430 0.30238 0.30424 0.30739 0.31861 0.32181 0.32499 0.32756 0.32872 0.33716 0.34459 0.35057 0.35171 0.35884 0.36069 0.36200 0.37154 0.37793 0.38247 0.38973 0.39161 0.40515 0.40990 0.41162 0.41583 0.42233 0.42848 0.43060 0.43851 0.45340 0.45531 0.46208 0.46590 0.47837 0.48201 0.48827 0.49513 0.51137 0.51530 0.52594 0.53317 0.54270 0.54755 0.55040 0.56080 0.56558 0.57186 0.57705 0.58103 0.58572 0.59175 0.60179 0.62249 0.62664 0.63597 0.63769 0.64422 0.65023 0.65384 0.65920 0.66030 0.67127 0.67656 0.68250 0.68789 0.69149 0.69687 0.70192 0.70532 0.71030 0.71387 0.72450 0.72845 0.72992 0.73492 0.74092 0.74403 0.75225 0.76657 0.77066 0.77496 0.78114 0.79313 0.79994 0.80050 0.81167 0.82695 0.84410 0.86221 0.86413 0.87059 0.88407 0.89213 0.90261 0.91755 0.93362 0.93926 0.95214 0.96273 0.96584 0.98693 0.99689 1.01797 1.02821 1.03717 1.04484 1.05536 1.05999 1.07463 1.08270 1.10673 1.11973 1.12391 1.12998 1.15267 1.16060 1.16883 1.18337 1.19267 1.21470 1.21734 1.23180 1.23663 1.23981 1.24767 1.28238 1.30166 1.30896 1.31782 1.32067 1.33414 1.35683 1.37716 1.38700 1.41639 1.43528 1.44058 1.44928 1.45797 1.46610 1.46798 1.47168 1.47384 1.47957 1.48086 1.50326 1.52605 1.54210 1.54561 1.55204 1.55658 1.56204 1.56499 1.57777 1.58010 1.58040 1.58612 1.59166 1.59362 1.59574 1.60336 1.61794 1.62755 1.64548 1.65024 1.65193 1.66175 1.67681 1.68195 1.69064 1.69350 1.70000 1.70696 1.71689 1.72894 1.74268 1.74663 1.76027 1.78245 1.78875 1.79275 1.80239 1.81190 1.81596 1.82181 1.83252 1.84476 1.86416 1.86827 1.88124 1.90070 1.92163 1.92770 1.93580 1.95881 1.96251 1.96717 1.97542 2.00375 2.01318 2.02462 2.02975 2.04315 2.06291 2.07375 2.07877 2.11833 2.12217 2.13179 2.13767 2.15182 2.16246 2.16542 2.17634 2.20072 2.23256 2.25615 2.27575 2.28534 2.29650 2.31636 2.32075 2.37024 2.37862 2.38104 2.39021 2.42803 2.47301 2.47510 2.49150 2.50680 2.50949 2.51229 2.52368 2.52951 2.53191 2.53498 2.53539 2.54042 2.56635 2.57226 2.58791 2.59517 2.59883 2.61302 2.63143 2.64444 2.65142 2.66151 2.66829 2.68221 2.69207 2.70796 2.71616 2.72090 2.73171 2.74632 2.75876 2.76982 2.79152 2.81354 2.82074 2.82578 2.86784 2.87611 2.89013 2.91006 2.91759 2.92998 2.94676 2.96338 2.97055 2.97908 2.99135 3.02423 3.03391 3.07259 3.09152 3.10407 3.13152 3.15301 3.15620 3.16607 3.20462 3.23177 3.25314 3.25900 3.28816 3.29366 3.31279 3.36796 3.37708 3.41118 3.42592 3.45305 3.59929 3.61231 3.66908 3.68564 3.76629 3.78918 3.79224 3.80195 3.80412 3.80515 3.84589 3.84662 3.85721 3.85835 3.99240 4.00237 4.09161 4.09940 4.11493 4.13230 4.17752 4.19605 4.26787 4.32330 4.34071 5.05523 5.07970 5.10433 5.13999 5.23836 5.25209 5.35743 5.40133 5.61486 5.68029 5.88550 5.90190 7.93518 8.02127 17.31132 17.31470 17.43342 17.46436 17.51016 17.52146 23.52408 23.81635 23.81807 23.83414 23.84204 23.85288 23.88951 23.97290 23.98335 23.98546 23.98957 24.08437 49.90857 49.92070 50.00972 50.03295 189.10242 189.20561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.347133 -0.275805 0.076886 0.109269 -0.294481 -0.295024 1.046340 0.799986 -0.265935 -0.409704 -0.051211 -0.039100 -0.561491 -0.850408 -0.321447 -0.610815 -0.378248 -0.607366 0.224578 0.235382 0.226725 0.240154 0.183950 0.189187 0.162081 0.165234 0.160001 0.165637 0.166042 0.164535 0.163979 0.169734 0.161774 0.160428 0.168181 0.168086 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O O O C C C C C C C C C C C C -0.347133 -0.275805 0.076886 0.109269 -0.294481 -0.295024 1.046340 0.799986 0.194025 0.057175 0.132739 0.150087 -0.561491 -0.850408 0.165868 -0.114602 0.117239 -0.110671 0.00000 1.75117775e+00 7.78069551e-01 9.87371112e-01 3.40314349e+02 -1.25017947e+01 2.76334902e+02 1.27070349e+01 -5.63509962e+00 2.00889228e+02 -7.9188 -0.0019 -0.0017 0.0012 9.3718 12.5172 20.9696 31.0823 49.7900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5299 31.0611 49.7552 51.3035 59.2954 79.4827 89.0658 109.8995 117.7307 135.7398 160.1013 214.8210 221.4104 223.6478 231.6997 242.9178 253.6448 260.5467 276.1119 278.2147 334.1238 366.4883 411.8196 417.6099 430.8536 442.0721 456.7610 477.2141 494.1824 499.1812 575.5339 657.1069 669.2350 675.8693 738.0409 785.9033 795.0477 835.9905 852.3024 872.3645 893.4288 901.4910 918.6458 946.9228 948.6887 950.3492 959.9440 962.0300 986.0392 1007.3802 1092.4635 1119.8760 1134.2447 1138.4585 1162.8365 1165.1806 1184.3798 1198.8542 1199.9776 1243.3567 1283.1274 1305.7324 1326.4427 1364.0892 1364.9166 1377.4757 1383.4526 1405.5668 1407.3508 1416.8985 1417.0508 1463.8183 1471.8591 1472.4188 1474.7821 1476.1588 1476.3430 1481.2441 1482.5262 1495.1416 1496.5762 1516.6263 1678.2400 1710.1569 3028.3646 3030.0533 3032.4488 3034.0620 3064.1192 3067.0515 3076.2358 3077.0144 3095.4234 3097.2920 3106.4002 3106.6369 3107.0144 3108.6997 3112.2131 3114.5747 3116.5817 3130.7125 4.1985 3.5973 3.1116 3.2667 5.4741 4.6447 5.2383 5.1996 6.5706 4.7679 5.6196 1.9493 1.3735 1.0302 2.2183 2.6692 6.9730 2.2078 1.4631 1.6299 4.4299 3.3326 4.5026 4.6511 3.1222 3.8526 10.0973 3.7160 2.7596 3.6951 7.4280 6.7188 4.9396 4.9753 8.0443 6.5466 10.0554 3.9054 4.0842 1.7622 3.3516 3.6455 3.8413 2.0239 1.2959 1.7941 1.3264 1.4046 1.6121 2.1022 3.9225 1.8165 1.4532 1.4846 2.0271 2.0320 1.4168 2.0026 1.9717 5.4858 1.8859 2.2422 1.2323 1.3473 1.3425 1.2649 1.3129 1.3479 1.3575 1.2625 1.2611 1.0779 1.0560 1.0553 1.0432 1.0483 1.1016 1.0550 1.0557 1.0561 1.0528 10.5239 12.4608 12.6137 1.0353 1.0354 1.0360 1.0361 1.0570 1.0589 1.0882 1.0882 1.1029 1.1030 1.1029 1.1000 1.1018 1.1010 1.1019 1.1022 1.1084 1.1104 0.0009 0.0020 0.0045 0.0051 0.0113 0.0173 0.0245 0.0370 0.0537 0.0518 0.0849 0.0530 0.0397 0.0304 0.0702 0.0928 0.2643 0.0883 0.0657 0.0743 0.2914 0.2637 0.4499 0.4779 0.3415 0.4436 1.2412 0.4986 0.3971 0.5425 1.4496 1.7093 1.3035 1.3390 2.5817 2.3824 3.7449 1.6081 1.7480 0.7901 1.5762 1.7455 1.9099 1.0692 0.6872 0.9547 0.7201 0.7659 0.9235 1.2569 2.7582 1.3423 1.1015 1.1337 1.6150 1.6254 1.1710 1.6959 1.6728 4.9967 1.8294 2.2523 1.2775 1.4771 1.4736 1.4140 1.4805 1.5690 1.5842 1.4933 1.4920 1.3608 1.3479 1.3480 1.3368 1.3459 1.4146 1.3638 1.3671 1.3909 1.3893 14.2621 20.6777 21.7352 5.5944 5.6009 5.6130 5.6193 5.8470 5.8687 6.0675 6.0704 6.2262 6.2342 6.2703 6.2552 6.2669 6.2692 6.2882 6.2993 6.3433 6.4123 0.9665 3.1632 5.5197 0.9196 1.8211 4.5151 1.2622 1.9137 1.1404 1.9076 0.7653 11.8650 2.3428 0.0092 9.2803 5.6765 3.7393 2.6863 4.9165 7.8937 6.6397 2.5673 0.5317 4.9976 22.7567 31.7129 9.8833 0.7767 2.7057 1.1696 11.7832 3.1808 16.7894 23.9716 24.4166 9.4321 75.1015 46.2067 34.7509 7.6620 3.7445 5.4665 74.6059 103.0041 3.1007 90.4465 2.2170 11.3414 16.2519 10.2284 528.7452 258.1262 6.2844 5.6824 20.9943 32.5968 2.6933 123.2618 55.3718 1170.3645 342.8754 321.9597 20.5167 2.7536 3.4657 5.7778 27.6942 31.5341 35.5514 11.0664 20.6575 17.6104 2.7735 3.9692 1.3958 1.4336 0.4578 10.2546 9.5613 15.0119 24.0237 711.4291 547.2906 777.3856 19.8860 18.7166 23.7189 20.3998 12.9543 16.5744 0.7781 0.6866 2.8030 1.2801 36.1596 79.1869 48.2362 54.0020 37.3298 30.7050 0.4677 6.4300 0.03 -0.03 -0.07 0.03 -0.02 0.01 0.03 0.04 -0.01 -0.06 -0.03 0.04 -0.01 0.01 0.12 0.14 -0.01 -0.07 0.03 -0.02 -0.00 0.03 -0.03 -0.02 0.02 -0.03 -0.09 0.04 -0.02 -0.06 0.01 0.08 0.03 -0.09 -0.03 0.06 0.02 0.01 0.05 0.05 -0.02 -0.02 -0.04 0.20 0.05 0.04 0.06 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16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 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oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction isoprothiolane CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 538 A 520 A 520 820 538 77 77 1690.6980678517 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0361428483 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.973343 0.000000 5.060312 4.464593 0.000000 3.002694 4.681328 3.558252 0.000000 4.659945 2.794710 2.262100 4.589018 0.000000 3.984408 5.002556 2.904349 2.256175 4.185814 0.000000 2.751968 2.774547 2.328509 2.351345 2.382617 2.393552 0.000000 1.773395 1.768098 3.600684 2.964095 2.888391 3.437051 1.367513 0.000000 1.835877 2.722534 6.263738 4.809347 5.220889 5.505918 3.987319 2.672600 0.000000 2.699291 1.842141 6.060512 5.292476 4.615767 6.028768 4.021742 2.680001 1.513549 0.000000 6.450855 5.406805 1.469000 4.980642 2.740465 4.189326 3.708886 4.879195 7.513571 7.136282 0.000000 4.055874 6.107620 4.597539 1.476009 5.950446 2.742974 3.739258 4.359780 5.885785 6.574114 5.927754 0.000000 4.127895 3.136948 1.342043 3.477301 1.222517 3.064609 1.467726 2.477192 5.094291 4.787851 2.419519 4.780740 0.000000 3.087596 4.160821 2.669607 1.335574 3.672536 1.214767 1.497302 2.495239 4.705175 5.114150 4.121259 2.418322 2.529667 0.000000 6.980861 5.748675 2.433923 5.519109 3.248678 5.285649 4.398855 5.411811 8.001169 7.415563 1.520204 6.512629 3.145837 4.947371 0.000000 7.350540 6.707523 2.376268 5.439692 4.127536 4.322586 4.641598 5.942475 8.578916 8.385426 1.516910 6.058832 3.598520 4.602350 2.543014 0.000000 5.374579 7.010075 4.507025 2.434385 6.294091 3.225991 4.424479 5.332000 7.204288 7.717757 5.599483 1.519478 5.087265 3.125455 6.080519 5.451796 0.000000 4.164261 6.598955 5.839028 2.382572 6.936767 4.135972 4.669191 4.933367 5.906871 6.680009 7.191248 1.516037 5.850791 3.602212 7.595083 7.444248 2.543027 0.000000 2.397108 3.702832 7.200223 5.353027 6.246806 6.286897 4.898711 3.611595 1.091645 2.170161 8.486610 6.280083 6.076232 5.463745 8.911392 9.532654 7.666004 6.042314 0.000000 2.423451 3.038781 6.476257 5.259969 5.377136 5.532071 4.257877 3.057728 1.091216 2.172583 7.688661 6.278590 5.299995 4.934812 8.344041 8.690659 7.611132 6.448773 1.783147 0.000000 3.682347 2.399907 6.834983 6.335070 5.152012 6.893607 4.902003 3.599226 2.167453 1.091795 7.805089 7.616057 5.515876 6.057673 8.090926 9.094593 8.765478 7.739969 2.651286 2.449934 0.000000 3.012772 2.426837 6.343765 5.384601 5.011484 6.477231 4.387222 3.113509 2.169666 1.091402 7.409480 6.649535 5.142309 5.435968 7.488018 8.693588 7.741879 6.582587 2.446723 3.077713 1.781612 0.000000 6.639322 5.215375 2.075445 5.600251 2.436681 4.596701 3.944697 4.967269 7.479147 7.026131 1.091645 6.639347 2.536860 4.584808 2.159143 2.157280 6.472536 7.908447 8.508834 7.541302 7.565417 7.409771 0.000000 4.176740 6.336081 4.899335 2.078058 6.211109 2.451458 3.968402 4.570472 5.931964 6.788761 6.231293 1.091597 5.049840 2.539538 7.029336 6.253414 2.160560 2.158644 6.345729 6.145593 7.772167 7.018081 6.839002 0.000000 8.035893 6.626468 3.383745 6.587806 4.033874 6.218480 5.429701 6.425669 8.987991 8.336242 2.150346 7.531826 4.103934 5.978290 1.093603 2.810881 7.004713 8.641267 9.918320 9.294213 8.943442 8.419514 2.506736 8.022773 0.000000 6.572522 5.037489 2.700883 5.528684 2.754469 5.536750 4.171914 4.959377 7.418631 6.675094 2.166721 6.689016 2.934164 5.003104 1.091830 3.486776 6.459884 7.642140 8.313865 7.816918 7.299899 6.690185 2.492427 7.250924 1.771720 0.000000 7.026290 6.185636 2.688907 5.212242 3.937711 5.265171 4.565097 5.623713 8.219502 7.720187 2.159998 6.061416 3.562808 4.873655 1.093967 2.781650 5.458259 7.073478 9.054682 8.654698 8.495236 7.687108 3.066537 6.688811 1.775153 1.778748 0.000000 8.371055 7.504096 3.340413 6.517120 4.796628 5.393916 5.635780 6.895312 9.525803 9.241025 2.147017 7.126224 4.473673 5.685497 2.804856 1.093281 6.442156 8.501173 10.501019 9.620535 9.894353 9.544893 2.508332 7.326054 2.630172 3.804320 3.143042 0.000000 7.226800 6.753894 2.614393 5.400337 4.307611 3.874303 4.598675 5.901727 8.443903 8.399014 2.160831 5.930420 3.713023 4.414927 3.485928 1.092603 5.435331 7.394546 9.411942 8.433521 9.083951 8.823292 2.483464 5.932668 3.806364 4.310534 3.777764 1.774194 0.000000 7.392047 7.093585 2.633866 5.120199 4.697380 4.273844 4.797199 6.137569 8.784298 8.663713 2.161381 5.556384 3.970518 4.510634 2.792333 1.093821 4.730917 6.902079 9.668629 8.987143 9.464382 8.877066 3.067586 5.847116 3.164479 3.784750 2.583862 1.774749 1.776663 0.000000 6.195691 8.031132 5.517201 3.385200 7.356968 4.014641 5.454741 6.320876 8.028737 8.650903 6.543418 2.148135 6.142820 4.085721 7.043733 6.227456 1.093488 2.812293 8.415003 8.407033 9.700369 8.672679 7.425083 2.507266 7.918180 7.485762 6.376798 7.170343 6.147784 5.441502 0.000000 5.634625 6.921165 3.840023 2.696650 5.824343 2.719041 4.191443 5.298273 7.415485 7.855881 4.815092 2.166404 4.614313 2.905257 5.451485 4.494076 1.091583 3.486408 8.007517 7.720555 8.859196 7.983962 5.679472 2.494262 6.315973 5.958887 4.906113 5.475970 4.410447 3.790097 1.771922 0.000000 5.591173 7.032623 4.546727 2.689692 6.289533 3.910999 4.592201 5.460630 7.392694 7.740108 5.551178 2.159278 5.141166 3.540947 5.754423 5.524298 1.093802 2.779231 7.828324 7.927801 8.808337 7.624942 6.502825 3.067301 6.671814 6.083511 4.999997 6.461649 5.719990 4.725230 1.775183 1.778484 0.000000 3.503623 6.215613 6.185334 2.628988 6.968130 4.331960 4.633422 4.613062 5.126969 6.049404 7.608322 2.162517 5.968191 3.733748 8.067502 7.993157 3.487148 1.092338 5.149209 5.657438 7.072613 5.986026 8.213483 2.482508 9.142170 8.003714 7.656721 9.072184 7.883668 7.569861 3.805299 4.311965 3.779037 0.000000 4.405492 6.599047 5.877669 2.634556 6.927317 4.693911 4.818262 5.050048 6.097891 6.671323 7.166053 2.160640 5.895360 3.964702 7.349006 7.517445 2.794954 1.093682 6.204559 6.785446 7.754063 6.407837 7.942076 3.068163 8.388263 7.332976 6.742204 8.537435 7.625282 6.922378 3.171563 3.784927 2.584275 1.777318 0.000000 5.148156 7.665372 6.684073 3.345902 7.932937 4.806616 5.663953 5.980061 6.852749 7.709990 7.989929 2.144071 6.810219 4.476368 8.422674 8.082402 2.799563 1.093249 6.919830 7.342544 8.756362 7.619586 8.745543 2.512991 9.437730 8.554784 7.840520 9.121004 7.987846 7.461416 2.626017 3.800826 3.132450 1.772588 1.774328 0.000000 C12H18O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 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0.3778950 0.2844000 0.1762645 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 520 RedAO= T EigKep= 1.37D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.91D-07 NBFU= 519 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.75173078338 -1565.75173078341 -0.000000000034 -1565.75173078 2 1.561411184442e+03 -7.073300164218e+03 2.255474086511e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1087.600S 2022-12-14T22:31:40.000 -88.87668 -88.87666 -19.17428 -19.16614 -19.12258 -19.11558 -10.31887 -10.31216 -10.26748 -10.23368 -10.23095 -10.21635 -10.21337 -10.20191 -10.15928 -10.15789 -10.15678 -10.15644 -7.96267 -7.96200 -5.92648 -5.92572 -5.92254 -5.92176 -5.91682 -5.91638 -1.11825 -1.10788 -1.03087 -1.02366 -0.88690 -0.82453 -0.79810 -0.78831 -0.76209 -0.72587 -0.69367 -0.69153 -0.65546 -0.63605 -0.61214 -0.57181 -0.56259 -0.55160 -0.53877 -0.49655 -0.48949 -0.48491 -0.47997 -0.47438 -0.46761 -0.44940 -0.44285 -0.43461 -0.41854 -0.41318 -0.40542 -0.40142 -0.39970 -0.39454 -0.38939 -0.38604 -0.37652 -0.37162 -0.36296 -0.35950 -0.35924 -0.35209 -0.33845 -0.33670 -0.32933 -0.31577 -0.30717 -0.29790 -0.28355 -0.25715 -0.23654 -0.06331 -0.01964 -0.01199 0.00601 0.01602 0.01801 0.02110 0.02418 0.02724 0.03586 0.03754 0.04110 0.04452 0.04514 0.05287 0.05580 0.05987 0.06445 0.06649 0.06818 0.07022 0.07465 0.07838 0.08061 0.08434 0.09070 0.09162 0.09641 0.09817 0.09936 0.10440 0.10713 0.11109 0.11262 0.11498 0.12111 0.12264 0.12666 0.12808 0.13339 0.13567 0.13786 0.14458 0.14972 0.15227 0.15614 0.15982 0.16248 0.16635 0.17067 0.17343 0.17803 0.17989 0.18300 0.18989 0.19218 0.19852 0.20211 0.20515 0.20926 0.21358 0.21690 0.22165 0.22293 0.23035 0.23078 0.23327 0.23621 0.24056 0.24332 0.24663 0.24986 0.25558 0.25815 0.26160 0.26330 0.26534 0.27164 0.27241 0.27976 0.28566 0.28852 0.29121 0.29302 0.29430 0.30238 0.30424 0.30739 0.31861 0.32181 0.32499 0.32756 0.32872 0.33716 0.34459 0.35057 0.35171 0.35884 0.36069 0.36200 0.37154 0.37793 0.38247 0.38973 0.39161 0.40515 0.40990 0.41162 0.41583 0.42233 0.42848 0.43060 0.43851 0.45340 0.45531 0.46208 0.46590 0.47837 0.48201 0.48827 0.49513 0.51137 0.51530 0.52594 0.53317 0.54270 0.54755 0.55040 0.56080 0.56558 0.57186 0.57705 0.58103 0.58572 0.59175 0.60179 0.62249 0.62664 0.63597 0.63769 0.64422 0.65023 0.65384 0.65920 0.66030 0.67127 0.67656 0.68250 0.68789 0.69149 0.69687 0.70192 0.70532 0.71030 0.71387 0.72450 0.72845 0.72992 0.73492 0.74092 0.74403 0.75225 0.76657 0.77066 0.77496 0.78114 0.79313 0.79994 0.80050 0.81167 0.82695 0.84410 0.86221 0.86413 0.87059 0.88407 0.89213 0.90261 0.91755 0.93362 0.93926 0.95214 0.96273 0.96584 0.98693 0.99689 1.01797 1.02821 1.03717 1.04484 1.05536 1.05999 1.07463 1.08270 1.10673 1.11973 1.12391 1.12998 1.15267 1.16060 1.16883 1.18337 1.19267 1.21470 1.21734 1.23180 1.23663 1.23981 1.24767 1.28238 1.30166 1.30896 1.31782 1.32067 1.33414 1.35683 1.37716 1.38700 1.41639 1.43528 1.44058 1.44928 1.45797 1.46610 1.46798 1.47168 1.47384 1.47957 1.48086 1.50326 1.52605 1.54210 1.54561 1.55204 1.55658 1.56204 1.56499 1.57777 1.58010 1.58040 1.58612 1.59166 1.59362 1.59574 1.60336 1.61794 1.62755 1.64548 1.65024 1.65193 1.66175 1.67681 1.68195 1.69064 1.69350 1.70000 1.70696 1.71689 1.72894 1.74268 1.74663 1.76027 1.78245 1.78875 1.79275 1.80239 1.81190 1.81596 1.82181 1.83252 1.84476 1.86416 1.86827 1.88124 1.90070 1.92163 1.92770 1.93581 1.95881 1.96251 1.96717 1.97542 2.00375 2.01318 2.02462 2.02975 2.04315 2.06291 2.07375 2.07877 2.11833 2.12217 2.13179 2.13767 2.15182 2.16246 2.16542 2.17634 2.20072 2.23256 2.25615 2.27575 2.28534 2.29650 2.31636 2.32075 2.37024 2.37862 2.38104 2.39021 2.42803 2.47301 2.47510 2.49150 2.50680 2.50949 2.51229 2.52368 2.52951 2.53191 2.53498 2.53539 2.54042 2.56635 2.57226 2.58791 2.59517 2.59883 2.61302 2.63143 2.64444 2.65142 2.66151 2.66829 2.68221 2.69207 2.70796 2.71616 2.72090 2.73171 2.74632 2.75876 2.76982 2.79152 2.81354 2.82074 2.82578 2.86784 2.87611 2.89013 2.91006 2.91759 2.92998 2.94676 2.96338 2.97055 2.97908 2.99135 3.02423 3.03391 3.07259 3.09152 3.10407 3.13152 3.15301 3.15620 3.16607 3.20462 3.23177 3.25314 3.25900 3.28816 3.29366 3.31279 3.36796 3.37708 3.41118 3.42592 3.45305 3.59929 3.61231 3.66908 3.68564 3.76629 3.78918 3.79224 3.80195 3.80412 3.80515 3.84589 3.84662 3.85721 3.85835 3.99240 4.00237 4.09161 4.09940 4.11493 4.13230 4.17752 4.19605 4.26787 4.32330 4.34071 5.05523 5.07970 5.10433 5.13999 5.23836 5.25209 5.35743 5.40133 5.61486 5.68029 5.88550 5.90190 7.93518 8.02127 17.31132 17.31470 17.43342 17.46436 17.51016 17.52146 23.52408 23.81635 23.81807 23.83414 23.84204 23.85288 23.88951 23.97290 23.98335 23.98546 23.98957 24.08437 49.90857 49.92070 50.00972 50.03295 189.10242 189.20561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.347133 -0.275805 0.076886 0.109269 -0.294481 -0.295024 1.046340 0.799986 -0.265935 -0.409704 -0.051211 -0.039100 -0.561491 -0.850408 -0.321448 -0.610815 -0.378248 -0.607366 0.224578 0.235382 0.226725 0.240154 0.183950 0.189187 0.162081 0.165234 0.160001 0.165637 0.166042 0.164535 0.163979 0.169734 0.161774 0.160428 0.168181 0.168086 -0.00000 4.4510 1.9777 2.5096 5.4792 -83.2235 -116.9597 -128.6915 -4.0010 -3.4390 2.4973 26.4014 -7.3348 -19.0666 -4.0010 -3.4390 2.4973 68.2163 87.9163 9.5354 5.6897 -65.5381 3.2369 4.0912 -8.6405 7.3602 -8.3779 -3799.2433 -3190.2062 -505.9506 -33.5486 3.6768 -56.9218 -5.3155 -3.4125 15.8972 -1199.9367 -842.2543 -660.0745 -6.0851 0.7788 4.8145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ13 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction isoprothiolaneCONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.7517308 RMSD=1.384e-09 Dipole=-1.3288756,-1.4925285,0.8083102 Quadrupole=16.4291462,-3.120588,-13.3085582,7.6770758,6.2578457,0.5789954 PG=C01 [X(C12H18O4S2)] 0 -2.2782454932 -1.6082947372 -0.5137191027 0 -2.8840822074 1.2796385158 -0.1482414168 0 1.5632929236 1.6472479668 -0.0129357354 0 0.6408978519 -1.7846448385 0.1672175107 0 -0.4554979188 2.6622313624 -0.1196598093 0 1.4349187902 -0.7370073281 -1.6664438171 0 -0.2990857102 0.2993362131 -0.3825780678 0 -1.640712434 0.0376230857 -0.3421477745 0 -4.0024801027 -1.0931406054 -0.877141692 0 -4.2985246489 0.1081420496 -0.0053004351 0 2.2543229537 2.9273689318 0.1913438278 0 1.5208535968 -2.9499610394 -0.0480017239 0 0.2306341264 1.6517347776 -0.1713057142 0 0.6890558656 -0.7773644687 -0.7084679689 0 2.1842060947 3.2985423251 1.6638698261 0 3.6670764577 2.7096476004 -0.3163367017 0 2.9010080687 -2.6261345505 0.4989201035 0 0.8404269036 -4.1082770973 0.6546308255 0 -4.6493545992 -1.9386400258 -0.6355386882 0 -4.0890656113 -0.8590226671 -1.9394242346 0 -5.1890346563 0.6408074482 -0.3448227671 0 -4.4215999813 -0.1723790752 1.042229412 0 1.7406674986 3.6755720234 -0.4153174863 0 1.5654080631 -3.1242852058 -1.1246679875 0 2.7007179451 4.248351167 1.828330019 0 1.1485282488 3.4097801174 1.9911153903 0 2.6685814068 2.5302829067 2.2737233922 0 4.240556956 3.6347783839 -0.2137844417 0 3.659562374 2.4210570736 -1.3701106663 0 4.1683204152 1.9255309153 0.2584322433 0 3.5645648518 -3.4816681894 0.3457162947 0 3.3316656396 -1.761362204 -0.0092680832 0 2.8462794688 -2.4169137737 1.5711302842 0 -0.1522519549 -4.290172818 0.236653346 0 0.740461784 -3.9069946904 1.7249732766 0 1.4395852172 -5.0138089935 0.5272975763 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2782,-1.6083,-.5137;-2.8841,1.2796,-.1482;1.5633,1.6472,-.0129;.6409,-1.7846,.1672;-.4555,2.6622,-.1197;1.4349,-.737,-1.6664;-.2991,.2993,-.3826;-1.6407,.0376,-.3421;-4.0025,-1.0931,-.8771;-4.2985,.1081,-.0053;2.2543,2.9274,.1913;1.5209,-2.95,-.048;.2306,1.6517,-.1713;.6891,-.7774,-.7085;2.1842,3.2985,1.6639;3.6671,2.7096,-.3163;2.901,-2.6261,.4989;.8404,-4.1083,.6546;-4.6494,-1.9386,-.6355;-4.0891,-.859,-1.9394;-5.189,.6408,-.3448;-4.4216,-.1724,1.0422;1.7407,3.6756,-.4153;1.5654,-3.1243,-1.1247;2.7007,4.2484,1.8283;1.1485,3.4098,1.9911;2.6686,2.5303,2.2737;4.2406,3.6348,-.2138;3.6596,2.4211,-1.3701;4.1683,1.9255,.2584;3.5646,-3.4817,.3457;3.3317,-1.7614,-.0093;2.8463,-2.4169,1.5711;-.1523,-4.2902,.2367;.7405,-3.907,1.725;1.4396,-5.0138,.5273; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum isoprothiolane CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 538 A 520 A 520 820 538 77 77 1690.6980678517 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0361428483 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.973343 0.000000 5.060312 4.464593 0.000000 3.002694 4.681328 3.558252 0.000000 4.659945 2.794710 2.262100 4.589018 0.000000 3.984408 5.002556 2.904349 2.256175 4.185814 0.000000 2.751968 2.774547 2.328509 2.351345 2.382617 2.393552 0.000000 1.773395 1.768098 3.600684 2.964095 2.888391 3.437051 1.367513 0.000000 1.835877 2.722534 6.263738 4.809347 5.220889 5.505918 3.987319 2.672600 0.000000 2.699291 1.842141 6.060512 5.292476 4.615767 6.028768 4.021742 2.680001 1.513549 0.000000 6.450855 5.406805 1.469000 4.980642 2.740465 4.189326 3.708886 4.879195 7.513571 7.136282 0.000000 4.055874 6.107620 4.597539 1.476009 5.950446 2.742974 3.739258 4.359780 5.885785 6.574114 5.927754 0.000000 4.127895 3.136948 1.342043 3.477301 1.222517 3.064609 1.467726 2.477192 5.094291 4.787851 2.419519 4.780740 0.000000 3.087596 4.160821 2.669607 1.335574 3.672536 1.214767 1.497302 2.495239 4.705175 5.114150 4.121259 2.418322 2.529667 0.000000 6.980861 5.748675 2.433923 5.519109 3.248678 5.285649 4.398855 5.411811 8.001169 7.415563 1.520204 6.512629 3.145837 4.947371 0.000000 7.350540 6.707523 2.376268 5.439692 4.127536 4.322586 4.641598 5.942475 8.578916 8.385426 1.516910 6.058832 3.598520 4.602350 2.543014 0.000000 5.374579 7.010075 4.507025 2.434385 6.294091 3.225991 4.424479 5.332000 7.204288 7.717757 5.599483 1.519478 5.087265 3.125455 6.080519 5.451796 0.000000 4.164261 6.598955 5.839028 2.382572 6.936767 4.135972 4.669191 4.933367 5.906871 6.680009 7.191248 1.516037 5.850791 3.602212 7.595083 7.444248 2.543027 0.000000 2.397108 3.702832 7.200223 5.353027 6.246806 6.286897 4.898711 3.611595 1.091645 2.170161 8.486610 6.280083 6.076232 5.463745 8.911392 9.532654 7.666004 6.042314 0.000000 2.423451 3.038781 6.476257 5.259969 5.377136 5.532071 4.257877 3.057728 1.091216 2.172583 7.688661 6.278590 5.299995 4.934812 8.344041 8.690659 7.611132 6.448773 1.783147 0.000000 3.682347 2.399907 6.834983 6.335070 5.152012 6.893607 4.902003 3.599226 2.167453 1.091795 7.805089 7.616057 5.515876 6.057673 8.090926 9.094593 8.765478 7.739969 2.651286 2.449934 0.000000 3.012772 2.426837 6.343765 5.384601 5.011484 6.477231 4.387222 3.113509 2.169666 1.091402 7.409480 6.649535 5.142309 5.435968 7.488018 8.693588 7.741879 6.582587 2.446723 3.077713 1.781612 0.000000 6.639322 5.215375 2.075445 5.600251 2.436681 4.596701 3.944697 4.967269 7.479147 7.026131 1.091645 6.639347 2.536860 4.584808 2.159143 2.157280 6.472536 7.908447 8.508834 7.541302 7.565417 7.409771 0.000000 4.176740 6.336081 4.899335 2.078058 6.211109 2.451458 3.968402 4.570472 5.931964 6.788761 6.231293 1.091597 5.049840 2.539538 7.029336 6.253414 2.160560 2.158644 6.345729 6.145593 7.772167 7.018081 6.839002 0.000000 8.035893 6.626468 3.383745 6.587806 4.033874 6.218480 5.429701 6.425669 8.987991 8.336242 2.150346 7.531826 4.103934 5.978290 1.093603 2.810881 7.004713 8.641267 9.918320 9.294213 8.943442 8.419514 2.506736 8.022773 0.000000 6.572522 5.037489 2.700883 5.528684 2.754469 5.536750 4.171914 4.959377 7.418631 6.675094 2.166721 6.689016 2.934164 5.003104 1.091830 3.486776 6.459884 7.642140 8.313865 7.816918 7.299899 6.690185 2.492427 7.250924 1.771720 0.000000 7.026290 6.185636 2.688907 5.212242 3.937711 5.265171 4.565097 5.623713 8.219502 7.720187 2.159998 6.061416 3.562808 4.873655 1.093967 2.781650 5.458259 7.073478 9.054682 8.654698 8.495236 7.687108 3.066537 6.688811 1.775153 1.778748 0.000000 8.371055 7.504096 3.340413 6.517120 4.796628 5.393916 5.635780 6.895312 9.525803 9.241025 2.147017 7.126224 4.473673 5.685497 2.804856 1.093281 6.442156 8.501173 10.501019 9.620535 9.894353 9.544893 2.508332 7.326054 2.630172 3.804320 3.143042 0.000000 7.226800 6.753894 2.614393 5.400337 4.307611 3.874303 4.598675 5.901727 8.443903 8.399014 2.160831 5.930420 3.713023 4.414927 3.485928 1.092603 5.435331 7.394546 9.411942 8.433521 9.083951 8.823292 2.483464 5.932668 3.806364 4.310534 3.777764 1.774194 0.000000 7.392047 7.093585 2.633866 5.120199 4.697380 4.273844 4.797199 6.137569 8.784298 8.663713 2.161381 5.556384 3.970518 4.510634 2.792333 1.093821 4.730917 6.902079 9.668629 8.987143 9.464382 8.877066 3.067586 5.847116 3.164479 3.784750 2.583862 1.774749 1.776663 0.000000 6.195691 8.031132 5.517201 3.385200 7.356968 4.014641 5.454741 6.320876 8.028737 8.650903 6.543418 2.148135 6.142820 4.085721 7.043733 6.227456 1.093488 2.812293 8.415003 8.407033 9.700369 8.672679 7.425083 2.507266 7.918180 7.485762 6.376798 7.170343 6.147784 5.441502 0.000000 5.634625 6.921165 3.840023 2.696650 5.824343 2.719041 4.191443 5.298273 7.415485 7.855881 4.815092 2.166404 4.614313 2.905257 5.451485 4.494076 1.091583 3.486408 8.007517 7.720555 8.859196 7.983962 5.679472 2.494262 6.315973 5.958887 4.906113 5.475970 4.410447 3.790097 1.771922 0.000000 5.591173 7.032623 4.546727 2.689692 6.289533 3.910999 4.592201 5.460630 7.392694 7.740108 5.551178 2.159278 5.141166 3.540947 5.754423 5.524298 1.093802 2.779231 7.828324 7.927801 8.808337 7.624942 6.502825 3.067301 6.671814 6.083511 4.999997 6.461649 5.719990 4.725230 1.775183 1.778484 0.000000 3.503623 6.215613 6.185334 2.628988 6.968130 4.331960 4.633422 4.613062 5.126969 6.049404 7.608322 2.162517 5.968191 3.733748 8.067502 7.993157 3.487148 1.092338 5.149209 5.657438 7.072613 5.986026 8.213483 2.482508 9.142170 8.003714 7.656721 9.072184 7.883668 7.569861 3.805299 4.311965 3.779037 0.000000 4.405492 6.599047 5.877669 2.634556 6.927317 4.693911 4.818262 5.050048 6.097891 6.671323 7.166053 2.160640 5.895360 3.964702 7.349006 7.517445 2.794954 1.093682 6.204559 6.785446 7.754063 6.407837 7.942076 3.068163 8.388263 7.332976 6.742204 8.537435 7.625282 6.922378 3.171563 3.784927 2.584275 1.777318 0.000000 5.148156 7.665372 6.684073 3.345902 7.932937 4.806616 5.663953 5.980061 6.852749 7.709990 7.989929 2.144071 6.810219 4.476368 8.422674 8.082402 2.799563 1.093249 6.919830 7.342544 8.756362 7.619586 8.745543 2.512991 9.437730 8.554784 7.840520 9.121004 7.987846 7.461416 2.626017 3.800826 3.132450 1.772588 1.774328 0.000000 C12H18O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.677,.5281,-.1364;1.9476,-2.3386,.1654;-2.2174,-.757,-.1245;.0625,1.9449,.2794;-.8283,-2.5419,-.0861;-.9146,1.3355,-1.6607;.0696,-.3423,-.2659;1.3824,-.683,-.0914;4.0415,-.6797,-.3601;3.7051,-1.889,.4856;-3.4067,-1.6147,-.037;-.207,3.3748,.0317;-1.0066,-1.3347,-.1595;-.3239,1.0538,-.6372;-3.6509,-1.9758,1.4193;-4.5311,-.8119,-.6634;-1.6402,3.6777,.4356;.8293,4.1298,.8406;4.9601,-.194,-.0257;4.1259,-.9313,-1.4186;4.3109,-2.7539,.2082;3.8303,-1.6857,1.5506;-3.2048,-2.5129,-.6238;-.064,3.5483,-1.0365;-4.538,-2.6105,1.4967;-2.8014,-2.5207,1.8358;-3.8183,-1.0721,2.0128;-5.4526,-1.4001,-.6518;-4.2947,-.5577,-1.6994;-4.7033,.1132,-.1058;-1.8543,4.7351,.2569;-2.3461,3.0809,-.1449;-1.7886,3.4684,1.4989;1.8408,3.8658,.5236;.7252,3.9082,1.9065;.6918,5.2046,.6956; 0.3778950 0.2844000 0.1762645 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 520 RedAO= T EigKep= 1.37D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.91D-07 NBFU= 519 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.75173078338 -1565.75173078352 -0.000000000141 -1565.75173078 2 1.561411184442e+03 -7.073300164218e+03 2.255474086511e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2264 293.36 0.4092 0.000 77 78 0.68722 77 79 0.10827 -1565.59641306 2 Singlet-A 4.5255 273.97 0.0634 0.000 76 78 0.68606 77 79 0.10528 3 Singlet-A 4.8079 257.88 0.0065 0.000 75 78 0.68485 4 Singlet-A 4.9004 253.01 0.0871 0.000 76 78 -0.10410 77 79 0.67849 5 Singlet-A 5.1254 241.90 0.0253 0.000 77 80 0.67565 77 81 0.10710 6 Singlet-A 5.3753 230.65 0.0210 0.000 72 78 0.13761 74 78 0.62653 74 79 0.13321 75 79 -0.12983 7 Singlet-A 5.3879 230.12 0.0049 0.000 76 79 0.55186 76 80 -0.38528 77 84 0.10245 8 Singlet-A 5.8138 213.26 0.0153 0.000 76 79 0.40893 76 80 0.55757 9 Singlet-A 5.8218 212.96 0.0184 0.000 77 80 -0.12661 77 81 0.64289 77 82 0.20869 10 Singlet-A 5.8783 210.92 0.0032 0.000 71 78 0.11365 72 78 0.13379 73 78 0.66812 PT22042.600S 2022-12-14T22:47:10.000 -88.87668 -88.87666 -19.17428 -19.16614 -19.12258 -19.11558 -10.31887 -10.31216 -10.26748 -10.23368 -10.23095 -10.21635 -10.21337 -10.20191 -10.15928 -10.15789 -10.15678 -10.15644 -7.96267 -7.96200 -5.92648 -5.92572 -5.92254 -5.92176 -5.91682 -5.91638 -1.11825 -1.10788 -1.03087 -1.02366 -0.88690 -0.82453 -0.79810 -0.78831 -0.76209 -0.72587 -0.69367 -0.69153 -0.65546 -0.63605 -0.61214 -0.57181 -0.56259 -0.55160 -0.53877 -0.49655 -0.48949 -0.48491 -0.47997 -0.47438 -0.46761 -0.44940 -0.44285 -0.43461 -0.41854 -0.41318 -0.40542 -0.40142 -0.39970 -0.39454 -0.38939 -0.38604 -0.37652 -0.37162 -0.36296 -0.35950 -0.35924 -0.35209 -0.33845 -0.33670 -0.32933 -0.31577 -0.30717 -0.29790 -0.28355 -0.25715 -0.23654 -0.06331 -0.01964 -0.01199 0.00601 0.01602 0.01801 0.02110 0.02418 0.02724 0.03586 0.03754 0.04110 0.04452 0.04514 0.05287 0.05580 0.05987 0.06445 0.06649 0.06818 0.07022 0.07465 0.07838 0.08061 0.08434 0.09070 0.09162 0.09641 0.09817 0.09936 0.10440 0.10713 0.11109 0.11262 0.11498 0.12111 0.12264 0.12666 0.12808 0.13339 0.13567 0.13786 0.14458 0.14972 0.15227 0.15614 0.15982 0.16248 0.16635 0.17067 0.17343 0.17803 0.17989 0.18300 0.18989 0.19218 0.19852 0.20211 0.20515 0.20926 0.21358 0.21690 0.22165 0.22293 0.23035 0.23078 0.23327 0.23621 0.24056 0.24332 0.24663 0.24986 0.25558 0.25815 0.26160 0.26330 0.26534 0.27164 0.27241 0.27976 0.28566 0.28852 0.29121 0.29302 0.29430 0.30238 0.30424 0.30739 0.31861 0.32181 0.32499 0.32756 0.32872 0.33716 0.34459 0.35057 0.35171 0.35884 0.36069 0.36200 0.37154 0.37793 0.38247 0.38973 0.39161 0.40515 0.40990 0.41162 0.41583 0.42233 0.42848 0.43060 0.43851 0.45340 0.45531 0.46208 0.46590 0.47837 0.48201 0.48827 0.49513 0.51137 0.51530 0.52594 0.53317 0.54270 0.54755 0.55040 0.56080 0.56558 0.57186 0.57705 0.58103 0.58572 0.59175 0.60179 0.62249 0.62664 0.63597 0.63769 0.64422 0.65023 0.65384 0.65920 0.66030 0.67127 0.67656 0.68250 0.68789 0.69149 0.69687 0.70192 0.70532 0.71030 0.71387 0.72450 0.72845 0.72992 0.73492 0.74092 0.74403 0.75225 0.76657 0.77066 0.77496 0.78114 0.79313 0.79994 0.80050 0.81167 0.82695 0.84410 0.86221 0.86413 0.87059 0.88407 0.89213 0.90261 0.91755 0.93362 0.93926 0.95214 0.96273 0.96584 0.98693 0.99689 1.01797 1.02821 1.03717 1.04484 1.05536 1.05999 1.07463 1.08270 1.10673 1.11973 1.12391 1.12998 1.15267 1.16060 1.16883 1.18337 1.19267 1.21470 1.21734 1.23180 1.23663 1.23981 1.24767 1.28238 1.30166 1.30896 1.31782 1.32067 1.33414 1.35683 1.37716 1.38700 1.41639 1.43528 1.44058 1.44928 1.45797 1.46610 1.46798 1.47168 1.47384 1.47957 1.48086 1.50326 1.52605 1.54210 1.54561 1.55204 1.55658 1.56204 1.56499 1.57777 1.58010 1.58040 1.58612 1.59166 1.59362 1.59574 1.60336 1.61794 1.62755 1.64548 1.65024 1.65193 1.66175 1.67681 1.68195 1.69064 1.69350 1.70000 1.70696 1.71689 1.72894 1.74268 1.74663 1.76027 1.78245 1.78875 1.79275 1.80239 1.81190 1.81596 1.82181 1.83252 1.84476 1.86416 1.86827 1.88124 1.90070 1.92163 1.92770 1.93581 1.95881 1.96251 1.96717 1.97542 2.00375 2.01318 2.02462 2.02975 2.04315 2.06291 2.07375 2.07877 2.11833 2.12217 2.13179 2.13767 2.15182 2.16246 2.16542 2.17634 2.20072 2.23256 2.25615 2.27575 2.28534 2.29650 2.31636 2.32075 2.37024 2.37862 2.38104 2.39021 2.42803 2.47301 2.47510 2.49150 2.50680 2.50949 2.51229 2.52368 2.52951 2.53191 2.53498 2.53539 2.54042 2.56635 2.57226 2.58791 2.59517 2.59883 2.61302 2.63143 2.64444 2.65142 2.66151 2.66829 2.68221 2.69207 2.70796 2.71616 2.72090 2.73171 2.74632 2.75876 2.76982 2.79152 2.81354 2.82074 2.82578 2.86784 2.87611 2.89013 2.91006 2.91759 2.92998 2.94676 2.96338 2.97055 2.97908 2.99135 3.02423 3.03391 3.07259 3.09152 3.10407 3.13152 3.15301 3.15620 3.16607 3.20462 3.23177 3.25314 3.25900 3.28816 3.29366 3.31279 3.36796 3.37708 3.41118 3.42592 3.45305 3.59929 3.61231 3.66908 3.68564 3.76629 3.78918 3.79224 3.80195 3.80412 3.80515 3.84589 3.84662 3.85721 3.85835 3.99240 4.00237 4.09161 4.09940 4.11493 4.13230 4.17752 4.19605 4.26787 4.32330 4.34071 5.05523 5.07970 5.10433 5.13999 5.23836 5.25209 5.35743 5.40133 5.61486 5.68029 5.88550 5.90190 7.93518 8.02127 17.31132 17.31470 17.43342 17.46436 17.51016 17.52146 23.52408 23.81635 23.81807 23.83414 23.84204 23.85288 23.88951 23.97290 23.98335 23.98546 23.98957 24.08437 49.90857 49.92070 50.00972 50.03295 189.10242 189.20561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.347133 -0.275805 0.076886 0.109269 -0.294481 -0.295024 1.046340 0.799986 -0.265935 -0.409704 -0.051211 -0.039100 -0.561491 -0.850408 -0.321448 -0.610815 -0.378248 -0.607366 0.224578 0.235382 0.226725 0.240154 0.183950 0.189187 0.162081 0.165234 0.160001 0.165637 0.166042 0.164535 0.163979 0.169734 0.161774 0.160428 0.168181 0.168086 -0.00000 4.4510 1.9777 2.5096 5.4792 -83.2235 -116.9597 -128.6915 -4.0010 -3.4390 2.4973 26.4014 -7.3348 -19.0666 -4.0010 -3.4390 2.4973 68.2163 87.9163 9.5354 5.6897 -65.5381 3.2369 4.0912 -8.6405 7.3602 -8.3779 -3799.2433 -3190.2062 -505.9506 -33.5486 3.6768 -56.9218 -5.3155 -3.4125 15.8972 -1199.9367 -842.2543 -660.0745 -6.0851 0.7788 4.8145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ13 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum isoprothiolane CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.7517308 RMSD=1.387e-09 PG=C01 [X(C12H18O4S2)] 0 -2.2782454932 -1.6082947372 -0.5137191027 0 -2.8840822074 1.2796385158 -0.1482414168 0 1.5632929236 1.6472479668 -0.0129357354 0 0.6408978519 -1.7846448385 0.1672175107 0 -0.4554979188 2.6622313624 -0.1196598093 0 1.4349187902 -0.7370073281 -1.6664438171 0 -0.2990857102 0.2993362131 -0.3825780678 0 -1.640712434 0.0376230857 -0.3421477745 0 -4.0024801027 -1.0931406054 -0.877141692 0 -4.2985246489 0.1081420496 -0.0053004351 0 2.2543229537 2.9273689318 0.1913438278 0 1.5208535968 -2.9499610394 -0.0480017239 0 0.2306341264 1.6517347776 -0.1713057142 0 0.6890558656 -0.7773644687 -0.7084679689 0 2.1842060947 3.2985423251 1.6638698261 0 3.6670764577 2.7096476004 -0.3163367017 0 2.9010080687 -2.6261345505 0.4989201035 0 0.8404269036 -4.1082770973 0.6546308255 0 -4.6493545992 -1.9386400258 -0.6355386882 0 -4.0890656113 -0.8590226671 -1.9394242346 0 -5.1890346563 0.6408074482 -0.3448227671 0 -4.4215999813 -0.1723790752 1.042229412 0 1.7406674986 3.6755720234 -0.4153174863 0 1.5654080631 -3.1242852058 -1.1246679875 0 2.7007179451 4.248351167 1.828330019 0 1.1485282488 3.4097801174 1.9911153903 0 2.6685814068 2.5302829067 2.2737233922 0 4.240556956 3.6347783839 -0.2137844417 0 3.659562374 2.4210570736 -1.3701106663 0 4.1683204152 1.9255309153 0.2584322433 0 3.5645648518 -3.4816681894 0.3457162947 0 3.3316656396 -1.761362204 -0.0092680832 0 2.8462794688 -2.4169137737 1.5711302842 0 -0.1522519549 -4.290172818 0.236653346 0 0.740461784 -3.9069946904 1.7249732766 0 1.4395852172 -5.0138089935 0.5272975763 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2782,-1.6083,-.5137;-2.8841,1.2796,-.1482;1.5633,1.6472,-.0129;.6409,-1.7846,.1672;-.4555,2.6622,-.1197;1.4349,-.737,-1.6664;-.2991,.2993,-.3826;-1.6407,.0376,-.3421;-4.0025,-1.0931,-.8771;-4.2985,.1081,-.0053;2.2543,2.9274,.1913;1.5209,-2.95,-.048;.2306,1.6517,-.1713;.6891,-.7774,-.7085;2.1842,3.2985,1.6639;3.6671,2.7096,-.3163;2.901,-2.6261,.4989;.8404,-4.1083,.6546;-4.6494,-1.9386,-.6355;-4.0891,-.859,-1.9394;-5.189,.6408,-.3448;-4.4216,-.1724,1.0422;1.7407,3.6756,-.4153;1.5654,-3.1243,-1.1247;2.7007,4.2484,1.8283;1.1485,3.4098,1.9911;2.6686,2.5303,2.2737;4.2406,3.6348,-.2138;3.6596,2.4211,-1.3701;4.1683,1.9255,.2584;3.5646,-3.4817,.3457;3.3317,-1.7614,-.0093;2.8463,-2.4169,1.5711;-.1523,-4.2902,.2367;.7405,-3.907,1.725;1.4396,-5.0138,.5273; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point isoprothiolane CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 988 A 880 A 880 1270 988 77 77 1690.6980678517 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0361428483 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.973343 0.000000 5.060312 4.464593 0.000000 3.002694 4.681328 3.558252 0.000000 4.659945 2.794710 2.262100 4.589018 0.000000 3.984408 5.002556 2.904349 2.256175 4.185814 0.000000 2.751968 2.774547 2.328509 2.351345 2.382617 2.393552 0.000000 1.773395 1.768098 3.600684 2.964095 2.888391 3.437051 1.367513 0.000000 1.835877 2.722534 6.263738 4.809347 5.220889 5.505918 3.987319 2.672600 0.000000 2.699291 1.842141 6.060512 5.292476 4.615767 6.028768 4.021742 2.680001 1.513549 0.000000 6.450855 5.406805 1.469000 4.980642 2.740465 4.189326 3.708886 4.879195 7.513571 7.136282 0.000000 4.055874 6.107620 4.597539 1.476009 5.950446 2.742974 3.739258 4.359780 5.885785 6.574114 5.927754 0.000000 4.127895 3.136948 1.342043 3.477301 1.222517 3.064609 1.467726 2.477192 5.094291 4.787851 2.419519 4.780740 0.000000 3.087596 4.160821 2.669607 1.335574 3.672536 1.214767 1.497302 2.495239 4.705175 5.114150 4.121259 2.418322 2.529667 0.000000 6.980861 5.748675 2.433923 5.519109 3.248678 5.285649 4.398855 5.411811 8.001169 7.415563 1.520204 6.512629 3.145837 4.947371 0.000000 7.350540 6.707523 2.376268 5.439692 4.127536 4.322586 4.641598 5.942475 8.578916 8.385426 1.516910 6.058832 3.598520 4.602350 2.543014 0.000000 5.374579 7.010075 4.507025 2.434385 6.294091 3.225991 4.424479 5.332000 7.204288 7.717757 5.599483 1.519478 5.087265 3.125455 6.080519 5.451796 0.000000 4.164261 6.598955 5.839028 2.382572 6.936767 4.135972 4.669191 4.933367 5.906871 6.680009 7.191248 1.516037 5.850791 3.602212 7.595083 7.444248 2.543027 0.000000 2.397108 3.702832 7.200223 5.353027 6.246806 6.286897 4.898711 3.611595 1.091645 2.170161 8.486610 6.280083 6.076232 5.463745 8.911392 9.532654 7.666004 6.042314 0.000000 2.423451 3.038781 6.476257 5.259969 5.377136 5.532071 4.257877 3.057728 1.091216 2.172583 7.688661 6.278590 5.299995 4.934812 8.344041 8.690659 7.611132 6.448773 1.783147 0.000000 3.682347 2.399907 6.834983 6.335070 5.152012 6.893607 4.902003 3.599226 2.167453 1.091795 7.805089 7.616057 5.515876 6.057673 8.090926 9.094593 8.765478 7.739969 2.651286 2.449934 0.000000 3.012772 2.426837 6.343765 5.384601 5.011484 6.477231 4.387222 3.113509 2.169666 1.091402 7.409480 6.649535 5.142309 5.435968 7.488018 8.693588 7.741879 6.582587 2.446723 3.077713 1.781612 0.000000 6.639322 5.215375 2.075445 5.600251 2.436681 4.596701 3.944697 4.967269 7.479147 7.026131 1.091645 6.639347 2.536860 4.584808 2.159143 2.157280 6.472536 7.908447 8.508834 7.541302 7.565417 7.409771 0.000000 4.176740 6.336081 4.899335 2.078058 6.211109 2.451458 3.968402 4.570472 5.931964 6.788761 6.231293 1.091597 5.049840 2.539538 7.029336 6.253414 2.160560 2.158644 6.345729 6.145593 7.772167 7.018081 6.839002 0.000000 8.035893 6.626468 3.383745 6.587806 4.033874 6.218480 5.429701 6.425669 8.987991 8.336242 2.150346 7.531826 4.103934 5.978290 1.093603 2.810881 7.004713 8.641267 9.918320 9.294213 8.943442 8.419514 2.506736 8.022773 0.000000 6.572522 5.037489 2.700883 5.528684 2.754469 5.536750 4.171914 4.959377 7.418631 6.675094 2.166721 6.689016 2.934164 5.003104 1.091830 3.486776 6.459884 7.642140 8.313865 7.816918 7.299899 6.690185 2.492427 7.250924 1.771720 0.000000 7.026290 6.185636 2.688907 5.212242 3.937711 5.265171 4.565097 5.623713 8.219502 7.720187 2.159998 6.061416 3.562808 4.873655 1.093967 2.781650 5.458259 7.073478 9.054682 8.654698 8.495236 7.687108 3.066537 6.688811 1.775153 1.778748 0.000000 8.371055 7.504096 3.340413 6.517120 4.796628 5.393916 5.635780 6.895312 9.525803 9.241025 2.147017 7.126224 4.473673 5.685497 2.804856 1.093281 6.442156 8.501173 10.501019 9.620535 9.894353 9.544893 2.508332 7.326054 2.630172 3.804320 3.143042 0.000000 7.226800 6.753894 2.614393 5.400337 4.307611 3.874303 4.598675 5.901727 8.443903 8.399014 2.160831 5.930420 3.713023 4.414927 3.485928 1.092603 5.435331 7.394546 9.411942 8.433521 9.083951 8.823292 2.483464 5.932668 3.806364 4.310534 3.777764 1.774194 0.000000 7.392047 7.093585 2.633866 5.120199 4.697380 4.273844 4.797199 6.137569 8.784298 8.663713 2.161381 5.556384 3.970518 4.510634 2.792333 1.093821 4.730917 6.902079 9.668629 8.987143 9.464382 8.877066 3.067586 5.847116 3.164479 3.784750 2.583862 1.774749 1.776663 0.000000 6.195691 8.031132 5.517201 3.385200 7.356968 4.014641 5.454741 6.320876 8.028737 8.650903 6.543418 2.148135 6.142820 4.085721 7.043733 6.227456 1.093488 2.812293 8.415003 8.407033 9.700369 8.672679 7.425083 2.507266 7.918180 7.485762 6.376798 7.170343 6.147784 5.441502 0.000000 5.634625 6.921165 3.840023 2.696650 5.824343 2.719041 4.191443 5.298273 7.415485 7.855881 4.815092 2.166404 4.614313 2.905257 5.451485 4.494076 1.091583 3.486408 8.007517 7.720555 8.859196 7.983962 5.679472 2.494262 6.315973 5.958887 4.906113 5.475970 4.410447 3.790097 1.771922 0.000000 5.591173 7.032623 4.546727 2.689692 6.289533 3.910999 4.592201 5.460630 7.392694 7.740108 5.551178 2.159278 5.141166 3.540947 5.754423 5.524298 1.093802 2.779231 7.828324 7.927801 8.808337 7.624942 6.502825 3.067301 6.671814 6.083511 4.999997 6.461649 5.719990 4.725230 1.775183 1.778484 0.000000 3.503623 6.215613 6.185334 2.628988 6.968130 4.331960 4.633422 4.613062 5.126969 6.049404 7.608322 2.162517 5.968191 3.733748 8.067502 7.993157 3.487148 1.092338 5.149209 5.657438 7.072613 5.986026 8.213483 2.482508 9.142170 8.003714 7.656721 9.072184 7.883668 7.569861 3.805299 4.311965 3.779037 0.000000 4.405492 6.599047 5.877669 2.634556 6.927317 4.693911 4.818262 5.050048 6.097891 6.671323 7.166053 2.160640 5.895360 3.964702 7.349006 7.517445 2.794954 1.093682 6.204559 6.785446 7.754063 6.407837 7.942076 3.068163 8.388263 7.332976 6.742204 8.537435 7.625282 6.922378 3.171563 3.784927 2.584275 1.777318 0.000000 5.148156 7.665372 6.684073 3.345902 7.932937 4.806616 5.663953 5.980061 6.852749 7.709990 7.989929 2.144071 6.810219 4.476368 8.422674 8.082402 2.799563 1.093249 6.919830 7.342544 8.756362 7.619586 8.745543 2.512991 9.437730 8.554784 7.840520 9.121004 7.987846 7.461416 2.626017 3.800826 3.132450 1.772588 1.774328 0.000000 C12H18O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.677,.5281,-.1364;1.9476,-2.3386,.1654;-2.2174,-.757,-.1245;.0625,1.9449,.2794;-.8283,-2.5419,-.0861;-.9146,1.3355,-1.6607;.0696,-.3423,-.2659;1.3824,-.683,-.0914;4.0415,-.6797,-.3601;3.7051,-1.889,.4856;-3.4067,-1.6147,-.037;-.207,3.3748,.0317;-1.0066,-1.3347,-.1595;-.3239,1.0538,-.6372;-3.6509,-1.9758,1.4193;-4.5311,-.8119,-.6634;-1.6402,3.6777,.4356;.8293,4.1298,.8406;4.9601,-.194,-.0257;4.1259,-.9313,-1.4186;4.3109,-2.7539,.2082;3.8303,-1.6857,1.5506;-3.2048,-2.5129,-.6238;-.064,3.5483,-1.0365;-4.538,-2.6105,1.4967;-2.8014,-2.5207,1.8358;-3.8183,-1.0721,2.0128;-5.4526,-1.4001,-.6518;-4.2947,-.5577,-1.6994;-4.7033,.1132,-.1058;-1.8543,4.7351,.2569;-2.3461,3.0809,-.1449;-1.7886,3.4684,1.4989;1.8408,3.8658,.5236;.7252,3.9082,1.9065;.6918,5.2046,.6956; 0.3778950 0.2844000 0.1762645 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 880 RedAO= T EigKep= 2.32D-06 NBF= 880 NBsUse= 878 1.00D-06 EigRej= 7.43D-07 NBFU= 878 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 981 981 981 981 981 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.75636443699 -1565.81696165923 -0.060597222245 -1565.81667280834 0.000288850896 -1565.81747163433 -0.000798825992 -1565.81751478341 -0.000043149080 -1565.81751834075 -0.000003557338 -1565.81751905210 -0.000000711349 -1565.81751910656 -0.000000054458 -1565.81751911704 -0.000000010486 -1565.81751911745 -0.000000000410 -1565.81751911743 0.000000000023 -1565.81751911765 -0.000000000215 -1565.81751912 12 1.561126592022e+03 -7.073398885082e+03 2.255791611460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244747616 LenY= 4243770484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT22229.500S 2022-12-14T23:02:44.000 -88.87538 -88.87525 -19.17355 -19.16540 -19.12058 -19.11397 -10.31499 -10.30841 -10.26496 -10.23189 -10.22908 -10.21377 -10.21069 -10.19955 -10.15793 -10.15646 -10.15539 -10.15503 -7.96008 -7.95925 -5.92359 -5.92270 -5.91998 -5.91907 -5.91500 -5.91439 -1.11413 -1.10380 -1.02698 -1.01980 -0.88226 -0.82175 -0.79644 -0.78617 -0.75806 -0.72304 -0.69297 -0.69082 -0.65311 -0.63336 -0.60975 -0.56984 -0.56147 -0.54992 -0.53639 -0.49474 -0.48767 -0.48312 -0.47832 -0.47305 -0.46639 -0.44827 -0.44168 -0.43261 -0.41727 -0.41170 -0.40408 -0.40059 -0.39881 -0.39276 -0.38901 -0.38544 -0.37551 -0.37066 -0.36230 -0.35890 -0.35792 -0.35095 -0.33771 -0.33602 -0.32770 -0.31491 -0.30637 -0.29677 -0.28220 -0.25635 -0.23550 -0.06363 -0.02026 -0.01253 0.00522 0.01416 0.01659 0.01847 0.02243 0.02603 0.03431 0.03596 0.03969 0.04267 0.04347 0.05138 0.05436 0.05851 0.06269 0.06475 0.06682 0.06838 0.07317 0.07665 0.07948 0.08252 0.08867 0.08955 0.09351 0.09574 0.09682 0.10237 0.10463 0.10819 0.11056 0.11292 0.11788 0.11943 0.12424 0.12546 0.13117 0.13340 0.13700 0.14224 0.14736 0.14924 0.15346 0.15525 0.15915 0.16109 0.16705 0.17008 0.17380 0.17598 0.17914 0.18319 0.18961 0.19471 0.19729 0.19953 0.20358 0.20977 0.21192 0.21651 0.21946 0.22345 0.22442 0.22597 0.22773 0.23236 0.23798 0.23959 0.24195 0.24455 0.24772 0.25103 0.25192 0.25969 0.26002 0.26443 0.26587 0.26977 0.27278 0.27709 0.27967 0.28193 0.28563 0.28865 0.28968 0.29386 0.29580 0.29901 0.30205 0.30764 0.31269 0.31637 0.31908 0.32601 0.32863 0.33142 0.33517 0.34053 0.34290 0.34567 0.34927 0.35279 0.35583 0.36197 0.36806 0.37139 0.37641 0.37832 0.38110 0.38412 0.38743 0.39406 0.39564 0.40110 0.40579 0.40927 0.41316 0.41547 0.42294 0.42531 0.42806 0.43204 0.43939 0.44472 0.45021 0.45348 0.45362 0.46233 0.46580 0.47186 0.47540 0.48235 0.48669 0.48933 0.49193 0.49822 0.50617 0.50917 0.51352 0.52307 0.52542 0.52936 0.53812 0.53871 0.54113 0.54555 0.55180 0.55586 0.55828 0.56134 0.56549 0.57000 0.58422 0.59224 0.59353 0.60218 0.60371 0.60687 0.61374 0.61984 0.62509 0.62878 0.63155 0.63178 0.63510 0.64164 0.64756 0.65211 0.65268 0.66127 0.66780 0.67431 0.67942 0.68263 0.68468 0.68669 0.69217 0.69933 0.70112 0.70429 0.71239 0.71823 0.72169 0.73050 0.73385 0.73565 0.74139 0.74416 0.74791 0.75206 0.76013 0.76622 0.77915 0.78295 0.78662 0.78768 0.79573 0.79876 0.80661 0.81921 0.82695 0.82880 0.83594 0.84096 0.85341 0.85611 0.86423 0.87334 0.87929 0.87975 0.88440 0.88829 0.89838 0.90174 0.91254 0.92299 0.92931 0.93330 0.93619 0.93969 0.94184 0.94846 0.96298 0.96954 0.97512 0.97812 0.98351 0.98998 1.00009 1.00654 1.00918 1.01284 1.01946 1.02540 1.02941 1.03899 1.04537 1.04719 1.05228 1.05937 1.06127 1.06795 1.08310 1.08985 1.09383 1.09845 1.10060 1.10471 1.10643 1.11284 1.12066 1.13026 1.13823 1.14005 1.14184 1.14677 1.15422 1.15606 1.15984 1.16585 1.16926 1.17049 1.17823 1.18535 1.19200 1.19346 1.20369 1.20639 1.21286 1.21891 1.22238 1.23448 1.24544 1.25100 1.25220 1.25626 1.25859 1.27042 1.27443 1.28043 1.28317 1.29124 1.29412 1.30098 1.30758 1.31272 1.31746 1.32407 1.32600 1.32887 1.33846 1.34109 1.34936 1.35720 1.36326 1.36882 1.37710 1.37973 1.38196 1.38807 1.39055 1.39642 1.40207 1.41273 1.42017 1.42120 1.42724 1.43076 1.44014 1.44367 1.44831 1.45674 1.46182 1.47228 1.47532 1.48148 1.48586 1.48818 1.49535 1.49913 1.50835 1.51813 1.52366 1.52568 1.52984 1.53582 1.54423 1.55006 1.56097 1.57450 1.57882 1.59448 1.59684 1.60512 1.61025 1.61781 1.62219 1.62970 1.64352 1.65001 1.66166 1.66966 1.69577 1.69702 1.70886 1.71228 1.72297 1.73172 1.73407 1.74588 1.75297 1.76594 1.76629 1.78232 1.78814 1.80220 1.80608 1.83897 1.84432 1.84773 1.85410 1.86844 1.88051 1.89144 1.89893 1.91396 1.92163 1.92469 1.94149 1.94322 1.95025 1.96497 1.97328 1.97591 1.99577 2.00090 2.01218 2.01624 2.01972 2.03596 2.04721 2.05390 2.06887 2.07447 2.08857 2.09847 2.10026 2.10545 2.11390 2.12061 2.12644 2.13393 2.15080 2.15776 2.17721 2.18864 2.20149 2.21466 2.21771 2.22151 2.22921 2.24274 2.24987 2.25369 2.26705 2.26797 2.28613 2.29081 2.29449 2.31647 2.32894 2.33837 2.34248 2.36005 2.36078 2.39574 2.41061 2.43884 2.44119 2.44934 2.46380 2.48460 2.50438 2.51643 2.52426 2.55740 2.56523 2.61231 2.62999 2.68444 2.69215 2.71272 2.72513 2.75742 2.76488 2.79151 2.79597 2.80214 2.80958 2.81451 2.82043 2.83391 2.83605 2.84823 2.86599 2.87893 2.89848 2.90184 2.90442 2.92441 2.93477 2.94416 2.95415 2.96092 2.96414 2.96809 2.98405 2.99381 3.00085 3.01419 3.02105 3.02808 3.03698 3.04464 3.05327 3.06072 3.06639 3.07932 3.08461 3.09094 3.10441 3.10655 3.11789 3.11971 3.12653 3.13430 3.13920 3.15211 3.16264 3.17401 3.18455 3.19224 3.20359 3.20763 3.22450 3.23376 3.23527 3.24014 3.24430 3.25279 3.25601 3.26298 3.26772 3.27650 3.29612 3.30916 3.32179 3.32501 3.32750 3.33925 3.35735 3.36580 3.36616 3.37254 3.38265 3.39434 3.40626 3.41398 3.41953 3.43235 3.44935 3.45113 3.46214 3.46818 3.47621 3.49021 3.49863 3.52603 3.55240 3.57093 3.58636 3.59443 3.61698 3.63235 3.63916 3.65150 3.65736 3.66962 3.67672 3.68037 3.69275 3.70606 3.71362 3.73704 3.74323 3.76665 3.77075 3.78692 3.79500 3.81070 3.82119 3.83571 3.84788 3.86110 3.87702 3.88605 3.91166 3.91301 3.92918 3.93670 3.94840 3.96224 3.98355 4.00692 4.01282 4.02426 4.04073 4.04784 4.07126 4.10381 4.11180 4.13353 4.14803 4.16890 4.20217 4.21215 4.22174 4.24769 4.27222 4.29534 4.30066 4.30644 4.30975 4.31664 4.31982 4.32972 4.33459 4.34307 4.34572 4.35232 4.35627 4.35784 4.36460 4.39919 4.41394 4.43918 4.44849 4.45476 4.48117 4.49017 4.50179 4.50798 4.51005 4.51979 4.52496 4.53136 4.53587 4.53839 4.54796 4.55107 4.55691 4.56604 4.56817 4.57392 4.58640 4.58899 4.63553 4.65208 4.66341 4.68298 4.68988 4.70504 4.72772 4.74560 4.74785 4.75839 4.77230 4.78993 4.79473 4.80671 4.81644 4.82091 4.84926 4.90223 4.94031 4.95022 4.95585 5.02432 5.05832 5.08499 5.09955 5.12326 5.13876 5.18405 5.20335 5.22412 5.25120 5.25817 5.28636 5.31174 5.32951 5.34849 5.38714 5.39771 5.42238 5.46805 5.48082 5.48743 5.49892 5.50792 5.54444 5.55212 5.57277 5.57424 5.59429 5.60206 5.62476 5.63086 5.63840 5.64725 5.68655 5.69725 5.71474 5.73747 5.74047 5.75591 5.78409 5.78438 5.78840 5.78942 5.80006 5.80417 5.82066 5.84526 5.85055 5.87608 5.99123 6.00733 6.04355 6.06829 6.11716 6.14543 6.32337 6.33721 6.35473 6.37739 6.53433 6.57896 6.91053 7.01190 7.09376 7.11002 7.12095 7.12963 7.14568 7.17862 7.18091 7.20418 7.25194 7.25560 7.26534 7.29124 7.29873 7.30443 7.30608 7.31043 7.34646 7.35441 7.39444 7.41690 7.42371 7.46791 7.49551 7.50510 7.53341 7.54226 7.61341 7.62736 7.63384 7.66968 7.68912 7.69365 7.71428 7.72369 7.73189 7.79146 7.79387 7.80215 7.89904 7.90600 7.91651 7.95769 7.99588 7.99962 8.05251 8.10820 8.12918 8.13892 8.14410 8.15517 8.17394 8.17874 8.19929 8.20922 8.36792 8.37170 8.45452 8.51234 8.51671 8.54752 8.55981 8.57420 8.64360 8.77126 14.40861 14.42589 14.44260 14.45618 14.46621 14.47946 14.49721 14.52715 14.59271 14.62141 14.68337 14.69691 14.77889 14.81391 14.94516 14.98958 15.09435 15.11163 15.22042 15.23986 17.47840 17.51082 17.90248 17.99487 17.99539 18.04637 24.08436 24.22538 24.23050 24.25052 24.42622 24.42727 24.44590 24.55321 24.55446 25.10755 25.13347 25.47407 50.25279 50.26518 50.48989 50.50119 189.52126 189.71430 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.323133 -0.412673 -0.489474 -0.453352 -0.774990 -0.795491 0.515581 0.259298 -0.162149 -0.148909 0.232280 0.257936 0.449238 0.590363 -0.420759 -0.472431 -0.496581 -0.449750 0.181828 0.209000 0.179922 0.206522 0.161959 0.157180 0.167361 0.163585 0.167802 0.166281 0.152558 0.170853 0.169406 0.175353 0.171143 0.154513 0.174344 0.165386 -0.00000 4.3986 1.9812 2.5277 5.4463 -83.6010 -116.7813 -128.2186 -3.9102 -3.3556 2.5911 25.9326 -7.2477 -18.6850 -3.9102 -3.3556 2.5911 67.9346 85.2498 9.1431 6.3784 -64.1322 2.9524 4.2877 -8.5418 7.2951 -8.3949 -3807.6430 -3190.3589 -504.8680 -35.0720 4.0014 -55.8491 -4.9271 -3.0606 15.6288 -1201.8846 -841.1652 -658.6863 -5.7448 1.2274 4.5465 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ13 APULGAR 2022-12-14T00:00:00.000 0 Single Point isoprothiolane CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.8175191 RMSD=2.612e-09 Dipole=-1.3104098,-1.4852309,0.8174476 Quadrupole=16.1150817,-3.0718149,-13.0432668,7.5705146,6.1723734,0.4695325 PG=C01 [X(C12H18O4S2)] 0 -2.2782454932 -1.6082947372 -0.5137191027 0 -2.8840822074 1.2796385158 -0.1482414168 0 1.5632929236 1.6472479668 -0.0129357354 0 0.6408978519 -1.7846448385 0.1672175107 0 -0.4554979188 2.6622313624 -0.1196598093 0 1.4349187902 -0.7370073281 -1.6664438171 0 -0.2990857102 0.2993362131 -0.3825780678 0 -1.640712434 0.0376230857 -0.3421477745 0 -4.0024801027 -1.0931406054 -0.877141692 0 -4.2985246489 0.1081420496 -0.0053004351 0 2.2543229537 2.9273689318 0.1913438278 0 1.5208535968 -2.9499610394 -0.0480017239 0 0.2306341264 1.6517347776 -0.1713057142 0 0.6890558656 -0.7773644687 -0.7084679689 0 2.1842060947 3.2985423251 1.6638698261 0 3.6670764577 2.7096476004 -0.3163367017 0 2.9010080687 -2.6261345505 0.4989201035 0 0.8404269036 -4.1082770973 0.6546308255 0 -4.6493545992 -1.9386400258 -0.6355386882 0 -4.0890656113 -0.8590226671 -1.9394242346 0 -5.1890346563 0.6408074482 -0.3448227671 0 -4.4215999813 -0.1723790752 1.042229412 0 1.7406674986 3.6755720234 -0.4153174863 0 1.5654080631 -3.1242852058 -1.1246679875 0 2.7007179451 4.248351167 1.828330019 0 1.1485282488 3.4097801174 1.9911153903 0 2.6685814068 2.5302829067 2.2737233922 0 4.240556956 3.6347783839 -0.2137844417 0 3.659562374 2.4210570736 -1.3701106663 0 4.1683204152 1.9255309153 0.2584322433 0 3.5645648518 -3.4816681894 0.3457162947 0 3.3316656396 -1.761362204 -0.0092680832 0 2.8462794688 -2.4169137737 1.5711302842 0 -0.1522519549 -4.290172818 0.236653346 0 0.740461784 -3.9069946904 1.7249732766 0 1.4395852172 -5.0138089935 0.5272975763